3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 52 0 1 0 0 0 0 0999 V2000
-5.3671 0.5983 -0.0009 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.7909 0.8975 -0.3255 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6766 -2.0529 0.8999 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1619 1.6036 -1.0103 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6535 -0.7604 -0.4223 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6524 1.0149 1.3595 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1763 0.4235 -0.3631 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3598 0.4534 -0.2033 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6296 -0.8273 0.2530 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8492 -0.8185 -0.1351 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7829 0.1032 0.2747 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5429 0.3890 0.5657 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7178 1.6476 0.5136 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5293 -1.9558 -0.2530 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9537 -1.3794 -0.1223 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8008 1.7184 0.2627 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5698 -2.1068 0.2673 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3446 0.7022 -1.7323 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0426 0.4058 0.2813 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9966 -2.0931 -0.2729 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7184 -0.7832 -0.0711 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8022 1.5775 0.4475 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1063 -0.7598 -0.2959 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1816 1.5848 0.2294 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8334 0.4176 -0.1466 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6694 -0.8800 1.3541 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9412 -0.7149 -1.2240 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8618 0.2268 1.3632 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4623 0.2328 1.6528 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8849 1.5686 1.5958 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1878 2.5869 0.1983 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3058 -2.1793 -1.3024 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3927 -2.8754 0.3253 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4795 -1.5210 -1.0713 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9949 2.0236 -0.7726 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1921 2.5231 0.8958 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0531 -2.9904 -0.1235 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5851 -2.2037 1.3607 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3337 0.8157 -2.1322 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8201 -0.1082 -2.2935 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8871 1.6229 -1.9772 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9718 -2.2999 -1.3506 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5592 -2.9047 0.2043 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1581 -2.0006 1.7209 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3385 2.5089 0.7579 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6220 -1.6721 -0.5887 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7339 2.5114 0.3618 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8340 2.5333 -1.0236 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5160 1.3226 -0.2133 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 4 1 0 0 0 0
1 5 2 0 0 0 0
1 6 2 0 0 0 0
2 11 1 0 0 0 0
3 15 1 0 0 0 0
3 44 1 0 0 0 0
4 48 1 0 0 0 0
7 25 1 0 0 0 0
7 49 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
8 18 1 0 0 0 0
9 10 1 0 0 0 0
9 14 1 0 0 0 0
9 26 1 0 0 0 0
10 12 1 0 0 0 0
10 17 1 0 0 0 0
10 27 1 0 0 0 0
11 15 1 0 0 0 0
11 28 1 0 0 0 0
12 16 1 0 0 0 0
12 19 1 0 0 0 0
12 29 1 0 0 0 0
13 16 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 15 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 20 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
20 21 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
21 23 1 0 0 0 0
22 24 2 0 0 0 0
22 45 1 0 0 0 0
23 25 2 0 0 0 0
23 46 1 0 0 0 0
24 25 1 0 0 0 0
24 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(8R,9S,13S,14S,16R,17R)-3,16-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] hydrogen sulfate
4.2 InChl
InChI=1S/C18H24O6S/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)24-25(21,22)23/h3,5,8,13-17,19-20H,2,4,6-7,9H2,1H3,(H,21,22,23)/t13-,14-,15+,16-,17+,18+/m1/s1
4.3 InChlKey
HTAOZBHEZQGPLH-ZXXIGWHRSA-N
4.4 Canonical SMILES
CC12CCC3C(C1CC(C2OS(=O)(=O)O)O)CCC4=C3C=CC(=C4)O
4.5 lsomeric SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2OS(=O)(=O)O)O)CCC4=C3C=CC(=C4)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
