3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 66 0 1 0 0 0 0 0999 V2000
1.3836 0.1891 -1.3026 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8364 2.3373 -0.4346 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0337 -0.2213 1.4304 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0526 -2.0027 0.4264 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4949 -1.8187 -1.8245 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7213 0.9871 -0.2869 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7888 0.8532 -0.6054 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1497 0.4255 1.0930 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4596 -0.3191 0.1830 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8764 -0.6618 -0.4008 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7249 0.6500 -0.2838 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6777 0.7880 1.1253 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7861 -1.0813 1.1812 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4739 -1.4829 0.3701 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3904 2.3627 -0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6467 2.1152 -0.4760 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7196 2.1848 0.4277 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0759 1.8585 -0.9779 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5828 -1.7498 0.4579 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5174 1.1764 2.3044 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1804 0.4459 -0.7325 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7739 -1.1832 -1.8550 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0615 -1.9573 0.0981 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8631 -0.6571 0.0813 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6218 -0.2188 0.5344 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2407 -1.2783 1.3566 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0167 -0.3012 -0.7333 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9329 -1.4401 -0.8114 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8314 0.5949 -1.6702 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6788 0.0297 1.1967 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7666 0.9156 0.7843 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0065 0.9361 2.1637 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6437 -1.3686 2.2306 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5865 -1.7240 0.8090 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1624 -1.8615 -0.6110 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9461 -2.3255 0.8854 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7871 3.1184 0.1687 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5614 2.7015 -1.3724 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2185 2.9313 -1.0687 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6769 2.4520 0.5667 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7977 2.9699 1.1897 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6772 2.7573 -0.7942 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0643 1.7121 -2.0644 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5176 -1.4778 1.5197 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0706 -2.7136 0.3532 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7451 2.2469 2.3028 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9147 0.7729 3.2440 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5657 1.0940 2.3667 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7302 1.3847 -0.5892 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2248 0.2081 -1.8010 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3683 -0.4434 -2.5486 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7458 -1.4715 -2.2648 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1345 -2.0709 -1.9075 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1378 -2.4431 -0.8809 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4955 -2.6550 0.8250 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8636 -0.8406 -0.3258 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2490 0.6238 -2.1622 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7803 3.2224 -0.8331 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8872 -0.8645 2.1366 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5216 -1.9645 1.8088 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7728 0.2896 -1.5979 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5170 -0.9180 1.9063 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 57 1 0 0 0 0
2 17 1 0 0 0 0
2 58 1 0 0 0 0
3 24 1 0 0 0 0
3 62 1 0 0 0 0
4 26 1 0 0 0 0
4 28 1 0 0 0 0
5 28 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 15 1 0 0 0 0
7 9 1 0 0 0 0
7 16 1 0 0 0 0
7 29 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
8 20 1 0 0 0 0
9 10 1 0 0 0 0
9 14 1 0 0 0 0
9 30 1 0 0 0 0
10 11 1 0 0 0 0
10 19 1 0 0 0 0
10 22 1 0 0 0 0
11 18 1 0 0 0 0
11 21 1 0 0 0 0
11 31 1 0 0 0 0
12 17 1 0 0 0 0
12 25 1 0 0 0 0
12 32 1 0 0 0 0
13 14 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 17 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 18 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 23 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 24 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 24 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
24 56 1 0 0 0 0
25 26 1 0 0 0 0
25 27 2 0 0 0 0
26 59 1 0 0 0 0
26 60 1 0 0 0 0
27 28 1 0 0 0 0
27 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(3R,5S,8R,9S,10S,13S,14S,16S,17R)-3,14,16-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
4.2 InChl
InChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-16(21)6-8-22(2)20(13-9-19(26)28-12-13)18(25)11-23(17,22)27/h9,14-18,20,24-25,27H,3-8,10-12H2,1-2H3/t14-,15+,16-,17+,18-,20-,21-,22-,23-/m0/s1
4.3 InChlKey
PVAMXWLZJKTXFW-USJVLTBESA-N
4.4 Canonical SMILES
C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@@]4([C@@]3(C[C@@H]([C@@H]4C5=CC(=O)OC5)O)O)C)O
4.5 lsomeric SMILES
-
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
