NCS
中国新化学物质查询
熊去氧胆酸-24-13C(Ursodeoxycholic acid-13C)
熊去氧胆酸-13C, Cholan-24-oic-24-C acid, 3,7-dihydroxy-, (3α,5β,7β)-, <24-13C>-Chenodeoxycholsaeure, (3α,5β,7β)-3,7-Dihydroxy(24-C)cholan-24-oic acid
CAS号: 63296-46-8
IUPAC名称: (4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl](113C)pentanoic acid
分子式: C2313CH40O4
分子量: 393.56
InChI: InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1/i21+1
InChIKey: RUDATBOHQWOJDD-GXWWAZPGSA-N
SMILES: C[C@H](CC[13C](=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
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