3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
82 86 0 1 0 0 0 0 0999 V2000
6.6141 0.3256 0.3158 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3229 -2.2678 0.9337 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5116 -0.4142 0.1907 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8158 -0.3909 -0.7660 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2118 0.9981 0.0310 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7894 0.7428 -0.2335 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6598 1.0894 0.5991 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2557 0.7562 -0.8412 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4686 -0.0659 -0.0319 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9139 -0.6821 -0.7783 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2862 2.1440 0.4675 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4946 -1.5831 -0.1854 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5396 -1.7633 -0.7633 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0783 2.1261 -0.2338 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9319 -1.4347 0.3515 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9575 -1.7585 -1.3414 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4821 2.2817 0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6455 -1.1049 0.5718 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9212 0.2794 0.2997 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1711 1.7904 -0.1131 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1188 -0.6864 1.6790 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3948 -0.1281 -2.2527 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9546 1.8125 0.1042 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7363 1.1653 2.1438 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2608 1.2421 -2.3201 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4765 0.0751 1.1463 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6565 1.3543 1.2599 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6259 -2.2763 0.2715 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7137 -1.6170 1.6882 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9267 -0.4322 -0.5432 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9621 -1.2471 0.1789 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9197 -0.3305 -1.8811 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3515 1.1496 -1.0474 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9543 0.5290 0.8235 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3452 0.0028 -1.1249 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7394 -0.6396 -1.5072 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1172 2.1272 1.5482 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7654 3.1080 0.2571 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0899 -2.5406 0.1673 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5798 -1.6928 -1.2687 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9468 -2.4900 -1.3353 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5839 -2.1819 0.2379 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9482 2.4991 -1.2537 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6927 2.8720 0.2785 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5521 -2.2211 -0.0947 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9667 -1.5970 1.4324 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8963 -1.6331 -2.4286 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3834 -2.7591 -1.2148 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2155 2.4959 -0.9903 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3324 3.2055 0.6215 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1149 0.0597 1.3576 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6887 2.7682 -0.0309 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0595 1.9858 -0.7302 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3790 0.1540 2.1650 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5384 -1.5514 1.7845 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9806 -0.9391 2.2958 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3136 0.9326 -2.4979 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5685 -0.5713 -2.5092 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0890 -0.5685 -2.9712 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4693 2.2789 0.9532 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4816 2.1432 -0.7974 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5550 0.2122 2.6360 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0317 1.8979 2.5468 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7233 1.4878 2.4947 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7711 0.5576 -3.0080 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2878 1.3384 -2.6951 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7966 2.2270 -2.4280 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8702 -0.1887 2.1357 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2894 2.1537 1.6654 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8194 1.2337 1.9539 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0966 -3.2031 0.0292 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2579 -2.4891 1.1421 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2894 -2.0479 -0.5696 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9277 -0.9090 1.9461 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2534 -2.5738 1.4265 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2796 -1.8037 2.6097 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1229 1.0462 0.7248 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5336 -0.6093 0.8616 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6645 -1.7233 -0.5132 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6604 -0.8458 -2.4843 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1896 0.2676 -2.4151 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0214 -2.7575 1.4006 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
1 77 1 0 0 0 0
2 31 1 0 0 0 0
2 82 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 12 1 0 0 0 0
3 21 1 0 0 0 0
4 6 1 0 0 0 0
4 13 1 0 0 0 0
4 22 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 33 1 0 0 0 0
6 8 1 0 0 0 0
6 14 1 0 0 0 0
6 34 1 0 0 0 0
7 9 1 0 0 0 0
7 17 1 0 0 0 0
7 24 1 0 0 0 0
8 10 1 0 0 0 0
8 20 1 0 0 0 0
8 25 1 0 0 0 0
9 15 1 0 0 0 0
9 19 1 0 0 0 0
9 35 1 0 0 0 0
10 16 1 0 0 0 0
10 18 1 0 0 0 0
10 36 1 0 0 0 0
11 14 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 15 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 16 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 23 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
18 26 1 0 0 0 0
18 28 1 0 0 0 0
18 29 1 0 0 0 0
19 23 1 0 0 0 0
19 30 1 0 0 0 0
19 51 1 0 0 0 0
20 27 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
22 57 1 0 0 0 0
22 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
24 62 1 0 0 0 0
24 63 1 0 0 0 0
24 64 1 0 0 0 0
25 65 1 0 0 0 0
25 66 1 0 0 0 0
25 67 1 0 0 0 0
26 27 1 0 0 0 0
26 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
29 74 1 0 0 0 0
29 75 1 0 0 0 0
29 76 1 0 0 0 0
30 31 1 0 0 0 0
30 32 2 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
4. 国际命名与标识
4.1 IUPAC Name
(3R,3aS,5aR,5bR,7aS,9S,11aR,11bR,13aR,13bS)-3-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-9-ol
4.2 InChl
InChI=1S/C30H50O2/c1-19(18-31)20-10-14-27(4)21(20)11-16-29(6)23(27)8-9-24-28(5)15-13-25(32)26(2,3)22(28)12-17-30(24,29)7/h20-25,31-32H,1,8-18H2,2-7H3/t20-,21-,22+,23+,24+,25-,27-,28-,29+,30+/m0/s1
4.3 InChlKey
SUMUIPKPDFCHLW-LBYJDMNRSA-N
4.4 Canonical SMILES
C[C@]12CC[C@H]([C@@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)C)C(=C)CO
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
