3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
73 76 0 1 0 0 0 0 0999 V2000
-7.8415 1.6547 0.3054 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.8332 -1.1095 0.2031 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1329 -0.4398 -0.9959 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3928 -0.5723 -0.9577 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9361 0.0499 0.3616 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3067 -0.8410 -0.1889 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3639 -0.3868 1.4734 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5072 -0.0973 0.4669 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8878 -0.9816 -2.2059 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1668 -0.4412 1.6190 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3384 -1.1253 -1.7092 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0296 0.1223 -2.1707 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3676 -1.6149 0.5804 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5562 -2.6284 0.3272 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1788 0.2555 -0.8678 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0153 0.8806 1.5681 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4980 0.3602 -2.0224 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9128 -1.5437 0.8390 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6737 0.4950 -0.8486 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5350 1.0579 1.6056 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8030 -1.2656 0.1344 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0629 1.4914 0.2410 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2270 -1.3460 2.0842 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1975 0.2138 0.2347 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6059 0.5078 -0.2918 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0279 1.9807 -0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9663 2.4481 1.3300 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1363 2.8756 -0.9902 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3524 0.6410 -0.9614 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6660 -1.6325 -1.0028 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7206 1.1290 0.2940 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4797 0.2354 -0.0529 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6776 0.6647 1.4521 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7733 -0.8176 2.3871 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8264 -0.3046 -3.0640 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4942 -1.9541 -2.5221 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4515 -1.4679 1.8665 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4461 0.1710 2.4841 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7050 -2.1329 -1.9357 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9967 -0.4139 -2.2199 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8613 -0.4919 -3.0636 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5494 1.0909 -2.3579 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2479 -2.6934 0.4179 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9521 -3.1947 -0.5218 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0050 -3.0486 1.2322 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5117 -2.8568 0.3818 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5657 1.8712 1.4147 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6869 0.5435 2.5586 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0256 0.6333 -2.9332 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9978 -1.6907 0.8196 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4834 -2.2768 0.1485 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5904 -1.8065 1.8517 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0223 0.8687 -1.8202 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1833 -0.4639 -0.6917 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0105 0.1231 1.9264 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7863 1.8118 2.3620 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5144 -1.8605 0.7223 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9392 -1.5918 -0.9045 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6697 2.4844 -0.0068 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0499 -0.2892 2.3072 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1453 -1.6331 2.6111 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4445 -1.9598 2.5340 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4855 0.8154 -0.3350 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1183 0.5183 1.2825 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6688 0.2240 -1.3497 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3247 -0.1253 0.2439 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0622 2.0748 -0.4785 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5170 1.7632 1.9830 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4240 3.4389 1.4269 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9398 2.5301 1.7005 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1123 2.5237 -2.0269 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5274 3.8992 -0.9993 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1081 2.9269 -0.6189 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 3 1 0 0 0 0
2 6 1 0 0 0 0
2 7 1 0 0 0 0
2 14 1 0 0 0 0
3 4 1 0 0 0 0
3 9 1 0 0 0 0
3 29 1 0 0 0 0
4 5 1 0 0 0 0
4 12 1 0 0 0 0
4 30 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 31 1 0 0 0 0
6 11 1 0 0 0 0
6 13 1 0 0 0 0
6 32 1 0 0 0 0
7 10 1 0 0 0 0
7 33 1 0 0 0 0
7 34 1 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
8 18 1 0 0 0 0
9 11 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 17 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 21 1 0 0 0 0
13 23 1 0 0 0 0
13 43 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 17 2 0 0 0 0
15 19 1 0 0 0 0
16 20 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 49 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
19 22 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
20 22 1 0 0 0 0
20 55 1 0 0 0 0
20 56 1 0 0 0 0
21 24 1 0 0 0 0
21 57 1 0 0 0 0
21 58 1 0 0 0 0
22 59 1 0 0 0 0
23 60 1 0 0 0 0
23 61 1 0 0 0 0
23 62 1 0 0 0 0
24 25 1 0 0 0 0
24 63 1 0 0 0 0
24 64 1 0 0 0 0
25 26 1 0 0 0 0
25 65 1 0 0 0 0
25 66 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
26 67 1 0 0 0 0
27 68 1 0 0 0 0
27 69 1 0 0 0 0
27 70 1 0 0 0 0
28 71 1 0 0 0 0
28 72 1 0 0 0 0
28 73 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,8S,9S,10R,13R,14S,17R)-3-chloro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
4.2 InChl
InChI=1S/C27H45Cl/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1
4.3 InChlKey
OTVRYZXVVMZHHW-DPAQBDIFSA-N
4.4 Canonical SMILES
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)Cl)C)C
4.5 lsomeric SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)Cl)C)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
