3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 59 0 1 0 0 0 0 0999 V2000
1.4327 -0.0891 -1.8562 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-6.0026 -2.4613 -0.6598 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.1236 0.1944 -1.7962 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3004 -2.1106 1.4317 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2764 0.1176 0.6080 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3576 -0.1346 -1.4119 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8151 -0.1484 0.2838 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9150 1.0752 -0.0055 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5048 0.9341 0.5703 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2280 -0.3402 -0.0233 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1316 0.3509 -0.3824 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7742 2.2635 0.4265 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1526 -1.3868 -0.3596 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2245 1.8436 0.0626 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3120 -1.6089 0.1007 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6956 -0.4819 0.5920 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3294 2.2212 0.3741 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0548 -0.3927 1.8015 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7503 2.0834 0.9160 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4340 0.8494 0.3803 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3516 -0.4270 0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8502 2.7816 -0.9656 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7246 -0.7719 2.1147 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4491 -1.6448 -0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6066 0.9509 -0.2655 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3515 -1.8871 -0.3837 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6174 -1.5446 -0.6846 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2814 -0.2358 -0.8323 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8136 1.1839 -1.0953 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4113 0.8038 1.6531 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6901 2.4372 1.5057 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4669 3.1857 -0.0783 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1273 -1.2999 -1.4494 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7270 -2.2885 -0.1271 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8112 1.9447 0.9849 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7293 -2.4165 -0.5135 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8444 3.0563 0.8939 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3633 2.5013 -0.6857 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6687 0.3859 2.2649 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5715 -1.3435 1.9690 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1313 -0.4299 2.3819 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7253 2.0384 2.0113 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3117 2.9915 0.6640 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2588 2.8210 -1.8863 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8639 2.4575 -1.2217 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9131 3.7999 -0.5674 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0439 -0.1333 2.6843 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4726 -1.8116 2.3497 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7296 -0.6097 2.5278 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8204 -0.6841 -2.0614 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0113 -2.6364 0.0493 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2220 -2.9306 1.4368 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1005 1.9066 -0.4054 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9343 -2.4774 0.4347 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8091 -2.1057 -1.2997 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1056 -2.4157 -1.1058 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
2 26 1 0 0 0 0
3 11 1 0 0 0 0
3 50 1 0 0 0 0
4 15 1 0 0 0 0
4 52 1 0 0 0 0
5 21 2 0 0 0 0
6 28 2 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
7 18 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 29 1 0 0 0 0
9 10 1 0 0 0 0
9 17 1 0 0 0 0
9 30 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
11 14 1 0 0 0 0
11 21 1 0 0 0 0
12 14 1 0 0 0 0
12 31 1 0 0 0 0
12 32 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 22 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
16 20 1 0 0 0 0
16 23 1 0 0 0 0
16 24 1 0 0 0 0
17 19 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 20 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 25 2 0 0 0 0
21 26 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
22 46 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 51 1 0 0 0 0
25 28 1 0 0 0 0
25 53 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
27 28 1 0 0 0 0
27 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(8S,9R,10S,11S,13S,14S,16R,17R)-9-chloro-17-(2-chloroacetyl)-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
4.2 InChl
InChI=1S/C22H28Cl2O4/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,24)17(26)10-20(16,3)22(12,28)18(27)11-23/h6-7,9,12,15-17,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1
4.3 InChlKey
QLIIKPVHVRXHRI-CXSFZGCWSA-N
4.4 Canonical SMILES
CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CCl)O)C)O)Cl)C
4.5 lsomeric SMILES
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CCl)O)C)O)Cl)C
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
