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小分子和化合物库
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厄贝沙坦-d7CAS号: 1329496-43-6分子式: C25H21D7N6O 分子量: 435.57IUPAC Name: 2-(2,2,3,3,4,4,4-heptadeuteriobutyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-oneSMILES: CCCCC1=NC2(CCCC2)C(=O)N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5InChIKey: YOSHYTLCDANDAN-NCKGIQLSSA-NInChI: 1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)/i1D3,2D2,3D2
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孕酮-d9CAS号: 15775-74-3 Compound CID : 71309321分子式: C21H21D9O2 分子量: 323.52IUPAC Name: (8S,9S,10R,13S,14S,17S)-2,2,4,6,6,17-hexadeuterio-10,13-dimethyl-17-(2,2,2-trideuterioacetyl)-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-oneSMILES: CC(=O)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)CInChIKey: RJKFOVLPORLFTN-PQIPVKAESA-NInChI: 1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1/i1D3,4D2,8D2,12D,17D
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D-葡萄糖-¹³C₆,1,2,3,4,5,6,6-d₇CAS号: 201417-01-8分子式: 13C6H5D7O6 分子量: 193.15IUPAC Name: (2R,3S,4R,5R)-1,2,3,4,5,6,6-heptadeuterio-2,3,4,5,6-pentahydroxy(1,2,3,4,5,6-13C6)hexan-1-oneSMILES: C(C(C(C(C(C=O)O)O)O)O)OInChIKey: GZCGUPFRVQAUEE-VVZLUFAVSA-NInChI: 1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6+/m0/s1/i1+1D,2+1D2,3+1D,4+1D,5+1D,6+1D
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DL-丙氨酸-¹⁵NCAS号: 71261-64-8分子式: CH3CH(15NH2)CO2H 分子量: 90.09IUPAC Name: 2-(15N)azanylpropanoic acidSMILES: CC(C(=O)O)NInChIKey: QNAYBMKLOCPYGJ-AZXPZELESA-NInChI: 1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/i4+1
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L-谷氨酰胺-(胺-¹⁵N)CAS号: 80143-57-3分子式: H2NCO(CH2)2CH(15NH2)CO2H 分子量: 147.14IUPAC Name: (2S)-5-amino-2-(15N)azanyl-5-oxopentanoic acidSMILES: C(CC(=O)N)C(C(=O)O)NInChIKey: ZDXPYRJPNDTMRX-OGWWSMAPSA-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/i6+1
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吡哆醇-(甲基-d₃)盐酸盐CAS号: 1189921-12-7 Compound CID : 46782823分子式: C8H12ClNO3 分子量: 208.66IUPAC Name: 4,5-bis(hydroxymethyl)-2-(trideuteriomethyl)pyridin-3-ol;hydrochlorideSMILES: CC1=NC=C(C(=C1O)CO)CO.ClInChIKey: ZUFQODAHGAHPFQ-NIIDSAIPSA-NInChI: 1S/C8H11NO3.ClH/c1-5-8(12)7(4-11)6(3-10)2-9-5;/h2,10-12H,3-4H2,1H3;1H/i1D3;
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吡啶-¹⁵NCAS号: 34322-45-7分子式: C5H5(15N) 分子量: 80.09IUPAC Name: (115N)pyridineSMILES: C1=CC=NC=C1InChIKey: JUJWROOIHBZHMG-PTQBSOBMSA-NInChI: 1S/C5H5N/c1-2-4-6-5-3-1/h1-5H/i6+1
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苯甲酰胺-¹⁵NCAS号: 31656-62-9分子式: C7H7¹⁵NO 分子量: 122.13IUPAC Name: (15N)benzamideSMILES: C1=CC=C(C=C1)C(=O)NInChIKey: KXDAEFPNCMNJSK-VJJZLTLGSA-NInChI: 1S/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9)/i8+1
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