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
3.8824 -1.1120 2.7601 Br 0 0 0 0 0 0 0 0 0 0 0 0
-3.9192 -1.4118 0.4261 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8205 -0.6993 -0.1841 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4573 -2.0424 -1.1782 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5752 -2.5689 -0.8426 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7355 0.7607 0.2639 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8459 1.3491 -0.8562 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8674 2.4405 -0.3520 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0525 2.0733 0.9140 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3729 -0.4483 -0.4558 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8754 0.3531 1.4830 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2546 0.0992 -1.5310 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9959 1.4952 1.9907 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2673 -1.0302 -1.3301 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0509 3.0281 -1.4275 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8469 1.7328 0.6988 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2221 1.2923 0.6139 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2283 2.1397 -1.8029 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8386 1.3807 -0.6528 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8760 0.5505 1.6147 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0426 0.6945 -0.8979 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9659 -2.1481 -0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0736 -0.1218 1.3597 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6555 -0.0539 0.1017 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4392 -3.1211 0.9742 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6476 -2.0047 -0.6719 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9827 -2.6271 -0.9551 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4984 1.8264 -1.6035 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5183 3.2755 -0.0497 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3234 3.0215 1.3300 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1576 -0.0607 -1.1223 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5258 0.0163 2.3003 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2340 -0.5022 1.2385 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3110 -0.2148 -1.0820 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0750 0.2720 -2.5970 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6429 2.3062 2.3484 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4566 1.1667 2.8833 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6717 -1.3745 -2.2884 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7919 -1.8986 -0.8593 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4521 3.9768 -1.0439 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5209 3.2874 -2.3265 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4985 1.2698 1.4482 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4765 2.0217 -0.1506 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4508 2.6574 1.1273 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9977 2.7696 -2.2679 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9171 1.4189 -2.5668 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4629 0.4993 2.6175 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5015 0.7484 -1.8834 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6301 -3.8087 1.2328 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2753 -3.7011 0.5731 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7830 -2.5803 1.8594 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5137 -2.0360 -1.7051 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8361 -3.6377 -1.3465 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5633 -2.6899 -0.0315 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 10 1 0 0 0 0
2 22 1 0 0 0 0
3 24 1 0 0 0 0
3 26 1 0 0 0 0
4 22 2 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 28 1 0 0 0 0
8 9 1 0 0 0 0
8 15 1 0 0 0 0
8 29 1 0 0 0 0
9 13 1 0 0 0 0
9 17 1 0 0 0 0
9 30 1 0 0 0 0
10 14 1 0 0 0 0
10 31 1 0 0 0 0
11 13 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 14 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 18 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 19 1 0 0 0 0
17 20 2 0 0 0 0
18 19 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 21 2 0 0 0 0
20 23 1 0 0 0 0
20 47 1 0 0 0 0
21 24 1 0 0 0 0
21 48 1 0 0 0 0
22 25 1 0 0 0 0
23 24 2 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
26 27 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(8R,9R,13S,14R,17R)-3-acetyloxy-2-bromo-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
4.2 InChl
InChI=1S/C22H27BrO4/c1-12(24)26-20-10-14-4-5-16-15(17(14)11-19(20)23)8-9-22(3)18(16)6-7-21(22)27-13(2)25/h10-11,15-16,18,21H,4-9H2,1-3H3/t15-,16-,18-,21-,22+/m1/s1
4.3 InChlKey
SJEALCGIPRMQHF-SCLAEEFJSA-N
4.4 Canonical SMILES
CC(=O)O[C@@H]1CC[C@H]2[C@@]1(CC[C@@H]3[C@H]2CCC4=CC(=C(C=C34)Br)OC(=O)C)C
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
