牛磺熊脱氧胆酸钠(35807-85-3)核磁图(13CNMR)
分子式:C26H46NNaO6S
分子量: 523.7
InChI:InChI=1/C26H45NO6S.Na/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29;/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33);/q;+1/p-1/t16-,17?,18-,19-,20?,21?,22+,24?,25+,26-;/s3
InChIKey: IYPNVUSIMGAJFC-CVTVWGDPNA-M
Smiles:[Na+].S(CCNC(=O)CC[C@@H](C)[C@@H]1[C@]2(CCC3[C@]4(C)C(C[C@@H](C3C2CC1)O)C[C@H](O)CC4)C)([O-])(=O)=O |&1:9,11,12,16,20,27,r|