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小分子和化合物库
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3-甲基-2-丁烯醛CAS号: 107-86-8分子式: C5H8O 分子量: 84.12IUPAC Name: 3-methylbut-2-enalSMILES: CC(=CC=O)CInChIKey: SEPQTYODOKLVSB-UHFFFAOYSA-NInChI: 1S/C5H8O/c1-5(2)3-4-6/h3-4H,1-2H3
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(+)-诺卡酮CAS号: 4674-50-4分子式: C15H22O 分子量: 218.34IUPAC Name: (4R,4aS,6R)-4,4a-dimethyl-6-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-oneSMILES: CC1CC(=O)C=C2C1(CC(CC2)C(=C)C)CInChIKey: WTOYNNBCKUYIKC-JMSVASOKSA-NInChI: 1S/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11-12H,1,5-7,9H2,2-4H3/t11-,12-,15+/m1/s1
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(1S)-(-)-10-巯基冰片CAS号: 71242-59-6分子式: C10H18OS 分子量: 186.31IUPAC Name: (1S,2S,4R)-7,7-dimethyl-1-(sulfanylmethyl)bicyclo[2.2.1]heptan-2-olSMILES: CC1(C2CCC1(C(C2)O)CS)CInChIKey: PYQMNINTTPIRIT-KHQFGBGNSA-NInChI: 1S/C10H18OS/c1-9(2)7-3-4-10(9,6-12)8(11)5-7/h7-8,11-12H,3-6H2,1-2H3/t7-,8+,10-/m1/s1
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(1R)-(-)-硫代樟脑CAS号: 53402-10-1 Compound CID : 1714210分子式: C10H16S 分子量: 168.3IUPAC Name: (1R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptane-2-thioneSMILES: CC1(C2CCC1(C(=S)C2)C)CInChIKey: AAADKYXUTOBAGS-XCBNKYQSSA-NInChI: 1S/C10H16S/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3/t7-,10+/m1/s1
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D-α-生育酚CAS号: 59-02-9分子式: C29H50O2 分子量: 430.72IUPAC Name: (2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-olSMILES: CC1=C(C2=C(CCC(O2)(C)CCCC(C)CCCC(C)CCCC(C)C)C(=C1O)C)CInChIKey: GVJHHUAWPYXKBD-IEOSBIPESA-NInChI: 1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m1/s1
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盐酸阿米替林-d6CAS号: 203645-63-0分子式: C20H18D6ClN 分子量: 319.90IUPAC Name: 3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)-N,N-bis(trideuteriomethyl)propan-1-amine;hydrochlorideSMILES: CN(C)CCC=C1C2=CC=CC=C2CCC3=CC=CC=C31.ClInChIKey: KFYRPLNVJVHZGT-TXHXQZCNSA-NInChI: 1S/C20H23N.ClH/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20;/h3-6,8-12H,7,13-15H2,1-2H3;1H/i1D3,2D3;
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4,4'-[六氢呋喃并[3,4-c]呋喃-1,4-二基]双(2-甲氧基苯酚)CAS号: 7452-03-1分子式: C20H22O6 分子量: 358.39IUPAC Name: 4-[6-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenolSMILES: COC1=C(C=CC(=C1)C2C3COC(C3CO2)C4=CC(=C(C=C4)O)OC)OInChIKey: HGXBRUKMWQGOIE-UHFFFAOYSA-NInChI: 1S/C20H22O6/c1-23-17-7-11(3-5-15(17)21)19-13-9-26-20(14(13)10-25-19)12-4-6-16(22)18(8-12)24-2/h3-8,13-14,19-22H,9-10H2,1-2H3
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7-脱氢胆固醇-25,26,26,26,27,27,27-d₇CAS号: 388622-58-0分子式: C27H37D7O 分子量: 391.68IUPAC Name: (3S,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6,7,7,7-tetradeuterio-6-(trideuteriomethyl)heptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-olSMILES: CC(C)CCCC(C)C1CCC2C1(CCC3C2=CC=C4C3(CCC(C4)O)C)CInChIKey: UCTLRSWJYQTBFZ-UDEPUTHCSA-NInChI: 1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9-10,18-19,21,23-25,28H,6-8,11-17H2,1-5H3/t19-,21+,23-,24+,25+,26+,27-/m1/s1/i1D3,2D3,18D
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雌酮-2,3,4-¹³C₃溶液CAS号: 1241684-29-6分子式: C1513C3H22O2 分子量: 273.34IUPAC Name: (8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-oneSMILES: CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)OInChIKey: DNXHEGUUPJUMQT-JTCDCFKFSA-NInChI: 1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1/i3+1,10+1,12+1
![4,4'-[六氢呋喃并[3,4-c]呋喃-1,4-二基]双(2-甲氧基苯酚)](https://mgt-cn248-dev.env.aladdin-e.com/media/catalog/product/cache/376550291f0b07c370a96cc20f301bc2/H/4/H404107.png)
