3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
77 80 0 1 0 0 0 0 0999 V2000
1.0768 2.6782 0.0878 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7569 -1.2646 -0.3875 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9407 3.6480 -1.8183 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5488 0.3797 -1.0097 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8830 1.1550 0.1433 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5329 -0.6842 -0.5141 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6636 0.0215 0.3112 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9816 1.8980 0.9127 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0572 2.0613 -0.6743 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3689 -0.0442 -1.8809 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0687 0.9337 1.4223 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7526 -0.9973 0.8180 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6218 1.1283 -1.7632 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1244 -1.4885 -1.6813 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0722 0.2743 1.1283 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1619 -2.4980 -1.2007 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2316 -1.8097 -0.3901 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2031 -1.9638 1.8915 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9077 -0.2537 1.4741 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5159 -1.8870 -0.7734 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1875 -0.3260 1.0957 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5829 -1.1694 -0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9675 3.4560 -0.6105 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9674 4.0655 0.3472 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7916 3.0221 1.1014 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6098 2.1314 0.1611 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3968 1.0771 0.9422 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1894 0.1647 0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9498 -0.9082 0.7857 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7376 -1.8707 -0.1086 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4775 -2.9584 0.6740 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2207 -3.8789 -0.2497 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5398 -4.0924 -0.1906 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1331 1.0914 -1.6172 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9992 -1.3921 0.1293 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1751 0.7058 -0.3863 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4570 2.6448 0.2635 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5549 2.4520 1.7575 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5363 2.8531 -1.1540 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0890 -0.9695 -1.5142 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6665 -0.2113 -2.9211 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6569 0.3242 2.2327 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8599 1.5451 1.8695 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6920 1.6507 -2.7237 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6244 0.7586 -1.5203 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5845 -0.8074 -2.4092 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3290 -2.0263 -2.2101 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6817 -0.4879 1.6204 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7544 -0.2480 0.6364 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3675 0.8916 1.9206 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6810 -3.2755 -0.5960 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5870 -3.0093 -2.0731 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9458 -2.7294 2.1511 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3026 -2.4915 1.5636 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9495 -1.4412 2.8210 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6844 0.3617 2.3427 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8197 -2.4629 -1.6413 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9631 0.2182 1.6220 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4214 4.7057 1.0491 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6323 4.7187 -0.2298 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1286 2.3961 1.7110 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4666 3.5390 1.7939 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9471 1.6254 -0.5504 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3003 2.7509 -0.4237 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7042 0.4729 1.5409 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0822 1.5718 1.6410 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5057 -0.3173 -0.7060 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8971 0.7621 -0.5838 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2391 -1.4860 1.3899 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6406 -0.4238 1.4868 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4578 -1.2943 -0.7036 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0464 -2.3393 -0.8212 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7575 -3.5505 1.2510 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1602 -2.4927 1.3949 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6404 -4.4127 -0.9979 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0168 -4.7777 -0.8828 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1635 -3.5921 0.5418 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 23 1 0 0 0 0
2 22 2 0 0 0 0
3 23 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 34 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 15 1 0 0 0 0
6 7 1 0 0 0 0
6 14 1 0 0 0 0
6 35 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 36 1 0 0 0 0
8 11 1 0 0 0 0
8 37 1 0 0 0 0
8 38 1 0 0 0 0
9 13 1 0 0 0 0
9 39 1 0 0 0 0
10 13 1 0 0 0 0
10 40 1 0 0 0 0
10 41 1 0 0 0 0
11 42 1 0 0 0 0
11 43 1 0 0 0 0
12 17 1 0 0 0 0
12 18 1 0 0 0 0
12 19 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
14 16 1 0 0 0 0
14 46 1 0 0 0 0
14 47 1 0 0 0 0
15 48 1 0 0 0 0
15 49 1 0 0 0 0
15 50 1 0 0 0 0
16 17 1 0 0 0 0
16 51 1 0 0 0 0
16 52 1 0 0 0 0
17 20 2 0 0 0 0
18 53 1 0 0 0 0
18 54 1 0 0 0 0
18 55 1 0 0 0 0
19 21 2 0 0 0 0
19 56 1 0 0 0 0
20 22 1 0 0 0 0
20 57 1 0 0 0 0
21 22 1 0 0 0 0
21 58 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
24 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 65 1 0 0 0 0
27 66 1 0 0 0 0
28 29 1 0 0 0 0
28 67 1 0 0 0 0
28 68 1 0 0 0 0
29 30 1 0 0 0 0
29 69 1 0 0 0 0
29 70 1 0 0 0 0
30 31 1 0 0 0 0
30 71 1 0 0 0 0
30 72 1 0 0 0 0
31 32 1 0 0 0 0
31 73 1 0 0 0 0
31 74 1 0 0 0 0
32 33 2 0 0 0 0
32 75 1 0 0 0 0
33 76 1 0 0 0 0
33 77 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] undec-10-enoate
4.2 InChl
InChI=1S/C30H44O3/c1-4-5-6-7-8-9-10-11-12-28(32)33-27-16-15-25-24-14-13-22-21-23(31)17-19-29(22,2)26(24)18-20-30(25,27)3/h4,17,19,21,24-27H,1,5-16,18,20H2,2-3H3/t24-,25-,26-,27-,29-,30-/m0/s1
4.3 InChlKey
AHMMSNQYOPMLSX-CNQKSJKFSA-N
4.4 Canonical SMILES
CC12CCC3C(C1CCC2OC(=O)CCCCCCCCC=C)CCC4=CC(=O)C=CC34C
4.5 lsomeric SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC(=O)CCCCCCCCC=C)CCC4=CC(=O)C=C[C@]34C
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
