3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 1 0 0 0 0 0999 V2000
1.5303 0.8431 -0.8025 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.9827 2.9886 -0.1908 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6756 -5.7401 0.4186 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1614 3.0965 -1.0318 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2877 2.7305 1.0321 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2090 1.2645 -0.0315 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6764 1.4530 0.0035 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9471 0.1770 0.4364 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2498 -0.9447 -0.6068 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6204 2.6956 -0.4342 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5335 0.1832 -1.0700 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4959 2.7339 0.8137 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7826 -1.1326 -0.7841 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7036 3.6018 0.4127 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5652 0.3468 0.6782 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8542 0.8824 1.3249 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4823 -2.2271 -0.2965 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1262 -0.9620 1.2476 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6548 -2.2120 0.5405 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8347 -3.4405 -0.9150 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3617 -3.4037 0.7825 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9369 1.5745 0.0594 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1178 -4.6143 -0.6741 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9774 -4.5975 0.1791 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0115 2.0564 -0.9054 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2015 2.6468 -0.1866 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3392 1.6897 -1.0189 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3618 -0.1403 1.4031 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8729 -0.6142 -1.5856 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4233 2.8676 -1.4999 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2504 0.5306 -2.0722 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6127 -0.0087 -1.1051 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5515 3.2372 0.5834 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5104 2.5336 1.8908 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2012 -1.6189 0.1052 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9898 -1.8062 -1.6232 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2132 3.9930 1.3004 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3827 4.4670 -0.1782 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7070 1.1331 1.4287 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6711 1.6313 2.1016 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4929 -0.0736 1.7126 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9414 0.7879 1.2201 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7871 -1.0497 2.2896 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2212 -0.9479 1.2875 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1220 3.9278 -0.4007 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6704 -3.4954 -1.6064 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2222 -3.3891 1.4486 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5815 2.4184 0.6615 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3746 0.8424 0.7448 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4201 -5.5369 -1.1623 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3763 1.2206 -1.5138 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6054 2.8307 -1.5668 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4036 -5.5426 1.0327 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9219 3.4849 -0.5490 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 22 1 0 0 0 0
2 10 1 0 0 0 0
2 45 1 0 0 0 0
3 24 1 0 0 0 0
3 53 1 0 0 0 0
4 26 1 0 0 0 0
4 54 1 0 0 0 0
5 26 2 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 16 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 27 1 0 0 0 0
8 9 1 0 0 0 0
8 15 1 0 0 0 0
8 28 1 0 0 0 0
9 13 1 0 0 0 0
9 17 1 0 0 0 0
9 29 1 0 0 0 0
10 14 1 0 0 0 0
10 30 1 0 0 0 0
11 13 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 14 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 18 1 0 0 0 0
15 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
18 19 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 21 1 0 0 0 0
20 23 2 0 0 0 0
20 46 1 0 0 0 0
21 24 2 0 0 0 0
21 47 1 0 0 0 0
22 25 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
23 24 1 0 0 0 0
23 50 1 0 0 0 0
25 26 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]sulfanyl]propanoic acid
4.2 InChl
InChI=1S/C21H28O4S/c1-21-8-6-15-14-3-2-13(22)10-12(14)11-17(26-9-7-19(24)25)20(15)16(21)4-5-18(21)23/h2-3,10,15-18,20,22-23H,4-9,11H2,1H3,(H,24,25)/t15-,16+,17?,18+,20-,21+/m1/s1
4.3 InChlKey
LOOXNDFQKVZPJO-KVIMDYBWSA-N
4.4 Canonical SMILES
CC12CCC3C(C1CCC2O)C(CC4=C3C=CC(=C4)O)SCCC(=O)O
4.5 lsomeric SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)C(CC4=C3C=CC(=C4)O)SCCC(=O)O
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
