3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
85 88 0 1 0 0 0 0 0999 V2000
7.1439 -0.9444 0.3865 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0178 0.9063 -0.6851 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5727 1.1821 -0.6171 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4476 -0.1122 -0.4669 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7840 0.9702 0.1299 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8162 0.3696 -1.0098 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5125 2.2474 -0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4205 -0.3958 -0.2360 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8570 -0.6406 0.2944 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9280 1.8182 -0.4722 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7626 -1.2359 -1.2595 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7325 0.6193 0.0100 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7568 2.1496 -0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3052 1.5828 -2.1074 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0379 -0.4770 -0.6705 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1169 1.9033 0.5780 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6234 -0.5966 1.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7059 -1.3395 -0.8974 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5711 -1.8600 -0.3675 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1840 0.4595 0.4830 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7197 -0.9348 1.8121 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0338 -2.0258 0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8451 -0.7545 -0.1647 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3106 0.1746 -1.2509 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8403 -1.9081 -1.1784 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5824 -0.6487 -1.0127 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8934 -0.8997 0.4826 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9412 0.4003 1.3361 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0108 0.1014 0.2366 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1730 -1.7427 0.5833 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0519 1.3502 0.8719 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0763 0.1514 2.8408 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9756 0.1300 1.3829 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5736 0.9407 1.2070 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7667 0.4194 -2.1053 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4577 2.2614 1.0678 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2811 3.2631 -0.3650 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3011 2.4856 -1.2574 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6094 1.8994 0.3822 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1969 -2.2131 -1.0400 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8546 -1.0901 -2.3415 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7774 0.7481 -1.0834 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9366 2.3425 -1.1276 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3197 3.0638 0.3541 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0817 2.6061 -2.1741 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4263 0.9275 -2.5905 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2027 1.5752 -2.7301 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1599 -0.5170 0.4169 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0244 1.8558 1.6684 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7673 2.7589 0.3583 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1283 0.1482 1.6324 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6735 -0.8252 1.5000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2054 -1.5193 1.0781 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1537 -2.2948 -1.1516 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5381 -1.7541 -1.4605 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0481 -2.7934 -0.1241 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2389 0.3845 1.5762 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7340 1.3742 0.2334 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1351 -1.8484 1.9777 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6860 -1.0808 2.3025 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2117 -0.1318 2.3547 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1011 -2.3413 1.0987 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4872 -2.8463 -0.5200 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9433 -0.5906 -1.2463 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4520 1.1902 -0.8694 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1890 0.2844 -2.3370 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5251 -1.9250 -2.2269 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1235 -2.4671 -0.5789 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7517 -2.5055 -1.1038 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4211 -0.1131 -1.4755 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5378 -1.5994 -1.5546 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0915 -1.5261 0.8938 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9883 0.9280 1.2175 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0512 -2.6863 0.0394 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0368 -1.2263 0.1537 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4048 -1.9982 1.6211 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9353 1.6355 -0.1770 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0252 2.2767 1.4570 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0462 0.9127 1.0043 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0532 -0.2696 3.0979 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9630 1.0877 3.3983 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3020 -0.5396 3.1896 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6661 0.9687 1.2552 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4315 0.2665 2.3208 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5538 -0.7971 1.4040 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
1 29 1 0 0 0 0
2 29 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 7 1 0 0 0 0
3 14 1 0 0 0 0
4 6 1 0 0 0 0
4 11 1 0 0 0 0
4 17 1 0 0 0 0
5 8 1 0 0 0 0
5 13 1 0 0 0 0
5 34 1 0 0 0 0
6 10 1 0 0 0 0
6 15 1 0 0 0 0
6 35 1 0 0 0 0
7 10 1 0 0 0 0
7 36 1 0 0 0 0
7 37 1 0 0 0 0
8 9 1 0 0 0 0
8 18 2 0 0 0 0
9 12 1 0 0 0 0
9 19 1 0 0 0 0
9 21 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 18 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 16 1 0 0 0 0
12 20 1 0 0 0 0
12 42 1 0 0 0 0
13 16 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
14 47 1 0 0 0 0
15 24 1 0 0 0 0
15 25 1 0 0 0 0
15 48 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
17 51 1 0 0 0 0
17 52 1 0 0 0 0
17 53 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 23 1 0 0 0 0
20 57 1 0 0 0 0
20 58 1 0 0 0 0
21 59 1 0 0 0 0
21 60 1 0 0 0 0
21 61 1 0 0 0 0
22 23 1 0 0 0 0
22 62 1 0 0 0 0
22 63 1 0 0 0 0
23 64 1 0 0 0 0
24 26 1 0 0 0 0
24 65 1 0 0 0 0
24 66 1 0 0 0 0
25 67 1 0 0 0 0
25 68 1 0 0 0 0
25 69 1 0 0 0 0
26 27 1 0 0 0 0
26 70 1 0 0 0 0
26 71 1 0 0 0 0
27 28 1 0 0 0 0
27 30 1 0 0 0 0
27 72 1 0 0 0 0
28 31 1 0 0 0 0
28 32 1 0 0 0 0
28 73 1 0 0 0 0
29 33 1 0 0 0 0
30 74 1 0 0 0 0
30 75 1 0 0 0 0
30 76 1 0 0 0 0
31 77 1 0 0 0 0
31 78 1 0 0 0 0
31 79 1 0 0 0 0
32 80 1 0 0 0 0
32 81 1 0 0 0 0
32 82 1 0 0 0 0
33 83 1 0 0 0 0
33 84 1 0 0 0 0
33 85 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3S,5S,8S,10S,13R,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13,14-trimethyl-1,2,3,4,5,6,7,8,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
4.2 InChl
InChI=1S/C31H52O2/c1-20(2)21(3)9-10-22(4)26-14-17-31(8)28-12-11-24-19-25(33-23(5)32)13-16-29(24,6)27(28)15-18-30(26,31)7/h15,20-22,24-26,28H,9-14,16-19H2,1-8H3/t21-,22+,24-,25-,26+,28+,29-,30+,31-/m0/s1
4.3 InChlKey
OWVPCCBUUZGWRY-RQDDPAMMSA-N
4.4 Canonical SMILES
C[C@H](CC[C@H](C)C(C)C)[C@H]1CC[C@@]2([C@@]1(CC=C3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)OC(=O)C)C)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
