3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 56 0 1 0 0 0 0 0999 V2000
-3.9996 0.5297 -1.5157 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2277 0.2139 0.7290 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6248 -0.8215 -0.6166 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2819 0.2970 0.2249 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0967 -0.9365 -0.5164 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5659 0.4267 -0.1815 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1019 0.3931 -0.5142 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6790 1.6665 -0.1873 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2530 1.5815 -0.7830 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7756 0.0684 -0.1790 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5009 -2.0469 -0.3733 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9216 -1.4740 -0.1794 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4692 -2.0105 0.4139 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7150 -0.9075 0.0394 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1038 0.0866 1.7553 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7841 1.6097 0.1808 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9713 -1.9445 0.4755 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3510 0.4721 -2.0371 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2223 -0.9709 0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3114 1.5463 0.1997 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8069 0.2441 0.8209 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7476 0.7213 0.7074 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5420 1.2555 1.4316 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7823 -0.5591 -1.6755 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2183 -1.2325 -1.5275 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5155 0.5664 0.9057 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6518 2.3323 0.6850 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3137 2.1830 -0.9162 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3356 1.4484 -1.8689 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2426 2.5449 -0.6252 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2029 -2.5987 0.5242 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4632 -2.7431 -1.2175 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5857 -1.8236 -0.9786 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3282 -1.8497 0.7677 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1816 -3.0016 0.0437 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0701 -1.9138 1.4289 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0595 0.0731 2.0674 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5788 0.8974 2.3195 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5461 -0.8511 2.1060 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4405 1.6810 1.2218 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4842 2.5451 -0.3063 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4644 -2.8216 0.8878 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9594 1.4047 -2.4570 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4174 0.4408 -2.2835 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8837 -0.3579 -2.5760 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5666 -1.8818 0.6114 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6320 -1.0401 -0.9108 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7163 1.6606 -0.8133 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7099 2.3968 0.7669 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5402 0.2210 1.8847 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7357 -0.1563 -2.1502 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5295 -0.6173 1.1334 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2463 1.7294 2.0745 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 51 1 0 0 0 0
2 21 1 0 0 0 0
2 52 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 11 1 0 0 0 0
3 24 1 0 0 0 0
4 8 1 0 0 0 0
4 10 1 0 0 0 0
4 15 1 0 0 0 0
5 6 1 0 0 0 0
5 13 1 0 0 0 0
5 25 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 26 1 0 0 0 0
7 14 1 0 0 0 0
7 16 1 0 0 0 0
7 18 1 0 0 0 0
8 9 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 12 1 0 0 0 0
10 22 1 0 0 0 0
11 12 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 17 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 17 2 0 0 0 0
14 19 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 20 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 21 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 21 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 50 1 0 0 0 0
22 23 3 0 0 0 0
23 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,8R,9S,10R,13R,14R,17R)-17-ethynyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
4.2 InChl
InChI=1S/C21H30O2/c1-4-21(23)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3/h1,5,15-18,22-23H,6-13H2,2-3H3/t15-,16+,17-,18+,19-,20+,21-/m0/s1
4.3 InChlKey
VGJUOWGYQZYCII-LQDXZBFHSA-N
4.4 Canonical SMILES
C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2CC[C@@]4([C@@H]3CC[C@]4(C#C)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
