3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
81 85 0 1 0 0 0 0 0999 V2000
-5.6044 -1.8224 1.7455 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5274 0.6913 -0.1262 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9717 0.5571 0.5293 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2807 -0.6892 0.0901 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7145 -0.6534 -0.1677 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8095 -0.6756 -0.2356 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2785 -0.8035 0.0933 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4360 0.4803 0.5780 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9616 0.5885 -0.1392 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3548 1.8576 0.5231 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5148 -1.8710 -0.5268 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9202 -1.9709 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8085 1.8510 0.3194 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8662 1.8435 0.2138 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2913 1.7108 0.6746 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5927 -1.8491 0.3993 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9523 0.2288 0.5749 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5354 0.5897 -0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4278 1.0446 -1.6432 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8543 -1.8131 -0.9645 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8684 0.3479 2.0718 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0388 -1.3219 0.5410 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1404 -0.6572 -1.7475 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5870 -1.3887 1.4918 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1290 -0.7671 -0.5048 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2423 -1.4751 -1.5159 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0796 0.9081 1.3631 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0805 1.6945 -0.9888 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7133 0.8648 -0.5471 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6640 2.3625 -0.6146 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3997 0.1370 -1.4404 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2558 -0.8758 1.1710 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6768 -0.4295 -1.2412 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1475 0.3304 1.6338 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7352 0.8332 -1.1904 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9423 2.8282 0.2212 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2735 1.8229 1.6122 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4798 -1.8005 -1.6179 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0304 -2.8109 -0.2972 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8842 -2.2769 1.0480 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4142 -2.7886 -0.5379 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3833 2.6758 0.9041 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7764 2.1708 -0.7251 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3366 2.6306 0.8124 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9998 2.0910 -0.8390 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4161 1.5554 1.7496 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7723 2.6705 0.4527 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5562 -2.7583 -0.2119 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1874 -2.1179 1.3835 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3811 0.6040 1.5142 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0512 0.2696 -2.2435 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1137 1.9784 -1.8136 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4033 1.2188 -2.0950 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1876 -1.8920 -1.8328 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8818 -2.8229 -0.5336 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3448 1.1716 2.5631 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8388 0.3264 2.5617 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3661 -0.5775 2.3569 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6191 -1.7993 -0.2382 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3524 -1.1197 -2.3464 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2986 0.3496 -2.1384 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0420 -1.2287 -1.9885 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5408 -0.6466 2.2874 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5906 -1.8185 1.5458 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9113 -2.2060 1.7561 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2929 -1.4339 0.3490 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1245 -0.6194 -0.9430 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7283 -2.3973 -1.8557 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1330 -0.8451 -2.4074 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8049 1.9169 1.6889 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1752 0.8575 1.3760 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7178 0.2033 2.1153 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7177 2.6871 -0.7031 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7821 1.5165 -2.0277 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1760 1.7314 -0.9645 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5400 -2.7925 1.7217 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6162 2.7508 -0.9977 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8918 2.7223 -1.2960 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5410 2.8115 0.3754 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9245 0.6697 -2.2326 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5347 -0.9278 -1.5103 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 76 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 10 1 0 0 0 0
2 19 1 0 0 0 0
3 5 1 0 0 0 0
3 13 1 0 0 0 0
3 21 1 0 0 0 0
4 6 1 0 0 0 0
4 11 1 0 0 0 0
4 32 1 0 0 0 0
5 7 1 0 0 0 0
5 12 1 0 0 0 0
5 33 1 0 0 0 0
6 8 1 0 0 0 0
6 16 1 0 0 0 0
6 23 1 0 0 0 0
7 9 1 0 0 0 0
7 20 1 0 0 0 0
7 24 1 0 0 0 0
8 14 1 0 0 0 0
8 17 1 0 0 0 0
8 34 1 0 0 0 0
9 15 1 0 0 0 0
9 18 1 0 0 0 0
9 35 1 0 0 0 0
10 14 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 12 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 15 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 22 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
17 22 1 0 0 0 0
17 29 1 0 0 0 0
17 50 1 0 0 0 0
18 25 1 0 0 0 0
18 27 1 0 0 0 0
18 28 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
20 26 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
21 56 1 0 0 0 0
21 57 1 0 0 0 0
21 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
23 62 1 0 0 0 0
24 63 1 0 0 0 0
24 64 1 0 0 0 0
24 65 1 0 0 0 0
25 26 1 0 0 0 0
25 66 1 0 0 0 0
25 67 1 0 0 0 0
26 68 1 0 0 0 0
26 69 1 0 0 0 0
27 70 1 0 0 0 0
27 71 1 0 0 0 0
27 72 1 0 0 0 0
28 73 1 0 0 0 0
28 74 1 0 0 0 0
28 75 1 0 0 0 0
29 30 1 0 0 0 0
29 31 2 0 0 0 0
30 77 1 0 0 0 0
30 78 1 0 0 0 0
30 79 1 0 0 0 0
31 80 1 0 0 0 0
31 81 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3S,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-2-ol
4.2 InChl
InChI=1S/C30H50O/c1-19(2)25-20-12-16-29(7)24(28(20,6)18-21(25)31)11-10-23-27(5)15-9-14-26(3,4)22(27)13-17-30(23,29)8/h20-25,31H,1,9-18H2,2-8H3/t20-,21+,22-,23+,24+,25+,27-,28-,29+,30+/m0/s1
4.3 InChlKey
XSMZUIVIZWTOHO-RBBLWJDPSA-N
4.4 Canonical SMILES
CC(=C)[C@@H]1[C@@H]2CC[C@@]3([C@@H]([C@]2(C[C@H]1O)C)CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCCC5(C)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
