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小分子和化合物库
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(15:3)-漆树酸CAS号: 103904-73-0分子式: C22H30O3 分子量: 342.47IUPAC Name: 2-hydroxy-6-[(8Z,11Z)-pentadeca-8,11,14-trienyl]benzoic acidSMILES: C=CCC=CCC=CCCCCCCCC1=C(C(=CC=C1)O)C(=O)OInChIKey: QUVGEKPNSCFQIR-UTOQUPLUSA-NInChI: 1S/C22H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(23)21(19)22(24)25/h2,4-5,7-8,15,17-18,23H,1,3,6,9-14,16H2,(H,24,25)/b5-4-,8-7-
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3,4-二-O-没食子酰莽草酸CAS号: 95753-51-8 Compound CID : 460900分子式: C21H18O13 分子量: 478.36IUPAC Name: (3R,4R,5R)-3-hydroxy-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexene-1-carboxylic acidSMILES: C1C(C(C(C=C1C(=O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C3=CC(=C(C(=C3)O)O)OInChIKey: UFDJVOQZZQZYJG-IIDMSEBBSA-NInChI: 1S/C21H18O13/c22-10-2-8(3-11(23)16(10)27)20(31)33-15-6-7(19(29)30)1-14(26)18(15)34-21(32)9-4-12(24)17(28)13(25)5-9/h1-5,14-15,18,22-28H,6H2,(H,29,30)/t14-,15-,18-/m1/s1
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L-丝氨酸-¹⁵NCAS号: 59935-32-9分子式: HOCH2CH(15NH2)CO2H 分子量: 106.09IUPAC Name: (2S)-2-(15N)azanyl-3-hydroxypropanoic acidSMILES: C(C(C(=O)O)N)OInChIKey: MTCFGRXMJLQNBG-GZPBOPPUSA-NInChI: 1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1/i4+1
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L-半胱氨酸-¹⁵NCAS号: 204523-09-1分子式: HSCH2CH(15NH2)CO2H 分子量: 122.15IUPAC Name: 2-(15N)azanyl-3-sulfanylpropanoic acidSMILES: C(C(C(=O)O)N)SInChIKey: XUJNEKJLAYXESH-AZXPZELESA-NInChI: 1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/i4+1
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L-天冬酰胺-¹⁵N₂ 一水合物CAS号: 287484-32-6分子式: H215NCOCH2CH(15NH2)CO2H·H2O 分子量: 152.12IUPAC Name: (2S)-2,4-bis(15N)(azanyl)-4-oxobutanoic acid;hydrateSMILES: C(C(C(=O)O)N)C(=O)N.OInChIKey: RBMGJIZCEWRQES-SQHSRYIDSA-NInChI: 1S/C4H8N2O3.H2O/c5-2(4(8)9)1-3(6)7;/h2H,1,5H2,(H2,6,7)(H,8,9);1H2/t2-;/m0./s1/i5+1,6+1;
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L-苯丙氨酸-¹⁵NCAS号: 29700-34-3分子式: C9H1115NO2 分子量: 166.18IUPAC Name: (2S)-2-(15N)azanyl-3-phenylpropanoic acidSMILES: C1=CC=C(C=C1)CC(C(=O)O)NInChIKey: COLNVLDHVKWLRT-YTRLMEAHSA-NInChI: 1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1/i10+1
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L-谷氨酰胺-(酰胺-¹⁵N)CAS号: 59681-32-2分子式: H215NCO(CH2)2CH(NH2)CO2H 分子量: 147.14IUPAC Name: (2S)-2-amino-5-(15N)azanyl-5-oxopentanoic acidSMILES: C(CC(=O)N)C(C(=O)O)NInChIKey: ZDXPYRJPNDTMRX-QQKKVIQDSA-NInChI: 1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1/i7+1
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N-反式咖啡酰酪胺CAS号: 103188-48-3分子式: C17H17NO4 分子量: 299.32IUPAC Name: (E)-3-(3,4-dihydroxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamideSMILES: C1=CC(=CC=C1CCNC(=O)C=CC2=CC(=C(C=C2)O)O)OInChIKey: VSHUQLRHTJOKTA-XBXARRHUSA-NInChI: 1S/C17H17NO4/c19-14-5-1-12(2-6-14)9-10-18-17(22)8-4-13-3-7-15(20)16(21)11-13/h1-8,11,19-21H,9-10H2,(H,18,22)/b8-4+
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咪唑-¹⁵N₂CAS号: 74362-46-2分子式: C3H4¹⁵N2 分子量: 70.06IUPAC Name: (1,3-15N2)1H-imidazoleSMILES: C1=CN=CN1InChIKey: RAXXELZNTBOGNW-MQIHXRCWSA-NInChI: 1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)/i4+1,5+1
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尿酸-1,3-¹⁵N₂CAS号: 62948-75-8 Compound CID : 16213490分子式: C5H415N2N2O3 分子量: 170.10IUPAC Name: 7,9-dihydro-3H-purine-2,6,8-trioneSMILES: [H][15N]1C(=O)[15NH]C(=O)C2=C1NC(=O)N2InChIKey: LEHOTFFKMJEONL-IOOOXAEESA-NInChI: 1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)/i8+1,9+1
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新镰孢菌酮CAS号: 927209-87-8 Compound CID : 54684865分子式: C34H54O9 分子量: 606.79IUPAC Name: 3-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxy-6-[(4E,6E,9Z)-3-hydroxy-8-(hydroxymethyl)-2,6,10,12-tetramethyloctadeca-4,6,9-trien-2-yl]pyran-2-oneSMILES: CCCCCCC(C)CC(=CC(CO)C=C(C)C=CC(C(C)(C)C1=CC(=C(C(=O)O1)C2C(C(CC(O2)CO)O)O)O)O)CInChIKey: HEECQDWUNPZALD-ZBNIOBMFSA-NInChI: See more
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普罗布考-丙酰基-¹³C3CAS号: 1173019-29-8分子式: ¹³C3C28H48O2S2 分子量: 519.82SMILES: CC(C)(C)c1cc(S[13C]([13CH3])([13CH3])Sc2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)cc(c1O)C(C)(C)CInChIKey: FYPMFJGVHOHGLL-DGVNISHSSA-NInChI: 1S/C31H48O2S2/c1-27(2,3)21-15-19(16-22(25(21)32)28(4,5)6)34-31(13,14)35-20-17-23(29(7,8)9)26(33)24(18-20)30(10,11)12/h15-18,32-33H,1-14H3/i13+1,14+1,31+1
