3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
83 86 0 1 0 0 0 0 0999 V2000
7.5823 -0.3727 -0.0858 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0347 1.6192 -1.1649 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1348 -0.5902 0.1183 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3685 0.6238 -0.4473 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8299 -0.6751 -0.4042 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3013 -0.7280 0.1741 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5448 -0.3004 -0.4526 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0891 0.6257 -0.0598 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4828 -1.8626 -0.4477 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9536 0.6671 -0.0745 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0029 -1.9495 -0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2949 1.8023 -0.1309 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7137 1.2243 -0.2743 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1281 -1.8039 -0.5823 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1974 1.7777 0.6699 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1463 -0.6362 1.6666 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7163 1.7004 0.4497 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6947 -1.0978 0.1468 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4530 0.7100 0.2498 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2971 -1.0764 1.6871 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6200 -1.7629 -0.2527 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2186 -0.3815 -0.4952 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4758 -2.5991 -0.0526 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0046 -0.6795 -0.4755 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0266 -0.1537 0.2176 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3430 0.2606 -0.4074 C 0 0 2 0 0 0 0 0 0 0 0 0
8.2525 0.8022 -0.2804 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6295 1.7839 -0.2562 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4575 -0.6442 0.1637 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3167 0.9588 0.7632 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7889 2.1858 1.2167 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5892 2.6882 -0.9249 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2975 -2.1162 -0.1901 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3617 0.5449 -1.5480 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9151 -0.6584 -1.5022 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5201 -0.4913 -1.5375 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5661 -1.8792 -1.5420 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9491 -2.7782 -0.0847 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8664 0.8818 -1.1517 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4392 -2.8136 -0.5791 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0570 -2.1750 1.0049 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1342 2.6421 -0.8151 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1496 2.1748 0.8896 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2222 1.6600 -1.1418 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3012 1.4800 0.6149 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7489 -2.8084 -0.3604 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0111 -1.6618 -1.6648 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4022 1.7497 1.7463 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5521 2.7508 0.3077 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7273 0.1829 2.1030 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1402 -0.5627 2.0908 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5773 -1.5722 2.0359 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1608 2.6067 0.6712 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7577 -0.9139 1.2268 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8320 1.7038 -0.0148 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6291 0.6198 1.3288 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2691 -0.9036 2.1575 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5607 -0.4878 2.2433 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0628 -2.1337 1.8526 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7945 -2.0698 0.7858 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1530 -2.5024 -0.8633 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1815 -0.1831 -1.5751 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1057 -2.8375 -1.0552 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4194 -3.1449 0.0749 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8036 -3.0118 0.7027 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1067 -0.8179 -1.5496 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9227 -0.0291 1.2926 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2965 0.0650 -1.4886 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5894 1.9823 -0.7524 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4243 -0.3019 -0.2258 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5095 -0.5598 1.2557 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8493 1.9001 0.5998 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8601 0.9848 1.7559 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0323 0.1362 0.6892 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5949 1.6317 1.7057 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0475 3.2484 1.2902 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8675 2.0380 1.7881 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9095 3.7351 -0.8925 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4557 2.4119 -1.9759 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6165 2.6220 -0.4276 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2200 -2.2539 -1.2732 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4115 -2.5538 0.2796 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1677 -2.6813 0.1595 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 27 1 0 0 0 0
2 27 2 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
3 9 1 0 0 0 0
3 16 1 0 0 0 0
4 8 1 0 0 0 0
4 12 1 0 0 0 0
4 34 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
5 35 1 0 0 0 0
6 10 1 0 0 0 0
6 14 1 0 0 0 0
6 20 1 0 0 0 0
7 13 1 0 0 0 0
7 18 1 0 0 0 0
7 36 1 0 0 0 0
8 17 2 0 0 0 0
9 11 1 0 0 0 0
9 37 1 0 0 0 0
9 38 1 0 0 0 0
10 15 1 0 0 0 0
10 19 1 0 0 0 0
10 39 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 13 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
14 21 1 0 0 0 0
14 46 1 0 0 0 0
14 47 1 0 0 0 0
15 17 1 0 0 0 0
15 48 1 0 0 0 0
15 49 1 0 0 0 0
16 50 1 0 0 0 0
16 51 1 0 0 0 0
16 52 1 0 0 0 0
17 53 1 0 0 0 0
18 23 1 0 0 0 0
18 24 1 0 0 0 0
18 54 1 0 0 0 0
19 22 1 0 0 0 0
19 55 1 0 0 0 0
19 56 1 0 0 0 0
20 57 1 0 0 0 0
20 58 1 0 0 0 0
20 59 1 0 0 0 0
21 22 1 0 0 0 0
21 60 1 0 0 0 0
21 61 1 0 0 0 0
22 62 1 0 0 0 0
23 63 1 0 0 0 0
23 64 1 0 0 0 0
23 65 1 0 0 0 0
24 25 2 0 0 0 0
24 66 1 0 0 0 0
25 26 1 0 0 0 0
25 67 1 0 0 0 0
26 28 1 0 0 0 0
26 29 1 0 0 0 0
26 68 1 0 0 0 0
27 30 1 0 0 0 0
28 31 1 0 0 0 0
28 32 1 0 0 0 0
28 69 1 0 0 0 0
29 33 1 0 0 0 0
29 70 1 0 0 0 0
29 71 1 0 0 0 0
30 72 1 0 0 0 0
30 73 1 0 0 0 0
30 74 1 0 0 0 0
31 75 1 0 0 0 0
31 76 1 0 0 0 0
31 77 1 0 0 0 0
32 78 1 0 0 0 0
32 79 1 0 0 0 0
32 80 1 0 0 0 0
33 81 1 0 0 0 0
33 82 1 0 0 0 0
33 83 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3S,5S,9R,10S,13R,14R,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
4.2 InChl
InChI=1S/C31H50O2/c1-8-23(20(2)3)10-9-21(4)27-13-14-28-26-12-11-24-19-25(33-22(5)32)15-17-30(24,6)29(26)16-18-31(27,28)7/h9-10,12,20-21,23-25,27-29H,8,11,13-19H2,1-7H3/b10-9+/t21-,23-,24+,25+,27-,28+,29+,30+,31-/m1/s1
4.3 InChlKey
VQLULFBGTFJDEB-LSEHKVPYSA-N
4.4 Canonical SMILES
CCC(C=CC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4)OC(=O)C)C)C)C(C)C
4.5 lsomeric SMILES
CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C)C(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
