3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
71 74 0 1 0 0 0 0 0999 V2000
-1.7597 -2.6932 0.6869 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5807 3.2072 -0.0929 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6092 -0.5086 -0.8038 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0357 0.8596 -0.4981 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5647 0.8115 -0.5323 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1001 -0.0942 -0.8156 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1122 -0.2908 0.4217 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6654 -0.4903 0.2047 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6778 1.8049 -1.4694 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2386 -1.4645 0.3256 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1013 1.2363 -1.5949 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2711 -1.5889 0.4426 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3426 0.8846 -0.1729 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0860 -1.1082 -1.3783 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1799 -1.1224 -2.1598 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1837 2.1353 -0.0668 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6087 2.0771 0.4475 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2954 -1.0261 1.5223 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9537 -1.4781 -0.9559 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5464 -0.6119 -1.3301 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8141 0.9684 0.1525 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8206 -1.1402 1.4798 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9767 -2.4304 -0.6084 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4769 0.0574 0.8750 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0793 -0.2223 0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5072 0.3320 0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0670 0.6560 1.4258 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0549 -0.5562 2.3585 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2609 1.7959 2.0544 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2591 1.1747 0.5165 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9049 0.6441 -1.5603 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3737 0.1332 0.2239 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9750 0.0936 1.4459 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7075 2.8342 -1.0995 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1859 1.8207 -2.4485 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6166 -1.1183 1.2944 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6018 -2.4792 0.1672 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3482 1.0969 -2.6536 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8374 1.9309 -1.1751 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2724 1.0008 -1.2651 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8646 -1.3122 -2.4334 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4583 -0.4914 -3.0095 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6342 -2.1041 -2.3236 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9015 -1.2757 -2.2202 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5822 2.0122 1.5409 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1021 3.0167 0.1708 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0271 -0.3539 2.3490 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8848 -2.0067 1.7865 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3730 -1.2207 -1.8477 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7204 -2.5125 -0.6901 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0090 -1.4656 -1.2496 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2006 -1.3850 -1.7545 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6476 0.2534 -1.9974 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3655 1.8145 -0.2503 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1911 -1.2748 2.5027 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1199 -2.0315 0.9163 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8895 -2.2833 0.4725 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8726 -3.0421 -0.7727 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1528 -3.0454 -0.9754 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5443 0.1810 1.0334 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4251 0.5360 0.4920 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0327 -1.1050 0.6997 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5394 1.2317 -0.6003 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1649 -0.4048 -0.4515 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1043 0.9909 1.3021 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0421 -0.8484 2.6523 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6045 -0.3287 3.2787 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5407 -1.4162 1.8861 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2434 1.4926 2.3200 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7469 2.1362 2.9757 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2002 2.6552 1.3783 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 16 2 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 10 1 0 0 0 0
3 15 1 0 0 0 0
4 5 1 0 0 0 0
4 9 1 0 0 0 0
4 30 1 0 0 0 0
5 7 1 0 0 0 0
5 16 1 0 0 0 0
5 31 1 0 0 0 0
6 11 1 0 0 0 0
6 14 1 0 0 0 0
6 32 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 33 1 0 0 0 0
8 13 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
9 11 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 12 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
13 17 1 0 0 0 0
13 21 1 0 0 0 0
13 40 1 0 0 0 0
14 20 1 0 0 0 0
14 23 1 0 0 0 0
14 41 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 17 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 22 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 25 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 24 2 0 0 0 0
21 54 1 0 0 0 0
22 24 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
24 60 1 0 0 0 0
25 26 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
26 27 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
27 65 1 0 0 0 0
28 66 1 0 0 0 0
28 67 1 0 0 0 0
28 68 1 0 0 0 0
29 69 1 0 0 0 0
29 70 1 0 0 0 0
29 71 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5R,8S,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,5,6,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-7,11-dione
4.2 InChl
InChI=1S/C27H42O2/c1-17(2)9-8-10-18(3)20-12-13-21-24-22(28)15-19-11-6-7-14-26(19,4)25(24)23(29)16-27(20,21)5/h6,11,17-21,24-25H,7-10,12-16H2,1-5H3/t18-,19+,20-,21+,24-,25+,26+,27-/m1/s1
4.3 InChlKey
BNRSQZMASSKGII-YRZOCZPRSA-N
4.4 Canonical SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC(=O)[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CCC=C4)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
