3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 61 0 1 0 0 0 0 0999 V2000
1.8892 0.5463 1.7342 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.4837 1.5590 -2.3112 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.4109 -0.6884 1.8550 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3020 -1.5679 -0.8553 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6304 0.6387 -0.0903 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6740 1.4865 1.4330 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8873 2.5955 1.1108 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1908 -0.6546 -0.2822 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0658 -1.5316 0.3112 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3185 -1.2665 -0.3110 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7467 0.2446 -0.1185 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3966 -1.2116 0.5301 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8157 0.8242 -0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6507 -2.9411 0.2490 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5940 1.2329 -0.5545 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2132 0.4990 -0.7107 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1441 -2.7383 0.5816 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3645 -2.2554 0.2468 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4413 -0.9278 -1.7927 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7727 -1.9842 -0.2724 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1627 -0.5388 -0.0881 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7432 -0.8542 -0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3495 0.3185 -2.2449 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6799 1.9212 -0.4286 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2692 -0.2132 0.5988 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3647 0.4241 0.4974 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7820 2.2466 0.2545 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6573 1.1973 0.8108 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2964 1.7713 0.3043 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6171 1.8677 -0.3977 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0185 -1.3133 1.3856 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2529 -1.4690 -1.3848 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8164 1.0441 1.0363 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5762 1.4855 -0.4681 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1766 -3.6167 0.9684 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5330 -3.3824 -0.7469 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8076 2.2235 -0.1357 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7484 -3.3098 -0.1304 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3567 -3.1340 1.5819 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0891 -3.2798 -0.0322 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3690 -2.2319 1.3436 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5283 -0.9145 -2.3890 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8923 -1.9082 -1.9783 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1249 -0.1806 -2.2125 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8312 -2.2462 -1.3354 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4725 -2.6542 0.2420 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0629 1.2132 -2.8063 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3934 0.1286 -2.5316 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7614 -0.5202 -2.6278 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0781 2.7355 -0.8258 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3836 0.2801 1.8429 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9172 -0.9691 1.0296 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7100 1.2660 0.2583 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5162 0.3385 1.5780 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0614 3.2817 0.4133 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2346 1.0024 -0.1442 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4587 1.9251 -1.4774 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1360 2.7739 -0.0724 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
2 15 1 0 0 0 0
3 12 1 0 0 0 0
3 51 1 0 0 0 0
4 22 2 0 0 0 0
5 26 1 0 0 0 0
5 29 1 0 0 0 0
6 28 2 0 0 0 0
7 29 2 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
8 19 1 0 0 0 0
9 10 1 0 0 0 0
9 14 1 0 0 0 0
9 31 1 0 0 0 0
10 11 1 0 0 0 0
10 18 1 0 0 0 0
10 32 1 0 0 0 0
11 15 1 0 0 0 0
11 16 1 0 0 0 0
12 17 1 0 0 0 0
12 22 1 0 0 0 0
13 15 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 17 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
16 21 1 0 0 0 0
16 23 1 0 0 0 0
16 24 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 20 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 21 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 25 2 0 0 0 0
22 26 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
24 27 2 0 0 0 0
24 50 1 0 0 0 0
25 28 1 0 0 0 0
25 52 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
27 28 1 0 0 0 0
27 55 1 0 0 0 0
29 30 1 0 0 0 0
30 56 1 0 0 0 0
30 57 1 0 0 0 0
30 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[2-[(8S,9R,10S,11S,13S,14S,17R)-9,11-dichloro-17-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
4.2 InChl
InChI=1S/C23H28Cl2O5/c1-13(26)30-12-19(28)22(29)9-7-16-17-5-4-14-10-15(27)6-8-20(14,2)23(17,25)18(24)11-21(16,22)3/h6,8,10,16-18,29H,4-5,7,9,11-12H2,1-3H3/t16-,17-,18-,20-,21-,22-,23-/m0/s1
4.3 InChlKey
YNNURTVKPVJVEI-GSLJADNHSA-N
4.4 Canonical SMILES
CC(=O)OCC(=O)C1(CCC2C1(CC(C3(C2CCC4=CC(=O)C=CC43C)Cl)Cl)C)O
4.5 lsomeric SMILES
CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)Cl)Cl)C)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
