3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
86 90 0 1 0 0 0 0 0999 V2000
-5.7486 0.0207 0.5705 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7213 0.9252 -0.2215 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0210 0.8074 -0.3073 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4571 -0.3962 0.5797 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5379 0.9234 0.0015 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4051 -0.3373 -0.2941 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0725 -0.5583 0.2321 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9694 0.7271 0.4105 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2798 -1.6972 0.2584 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2634 2.1048 0.0833 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8165 -1.5582 0.4355 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7486 0.1946 0.2870 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2607 2.0173 -0.1109 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3769 2.0777 -0.5478 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2853 0.4598 -0.4583 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8284 1.6431 -0.2561 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7882 0.6101 -1.8349 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7788 -1.7722 0.8658 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6477 -0.1704 2.1128 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6014 -0.7129 -1.7842 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8896 -0.9447 -0.2650 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3918 0.9783 1.8875 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0100 -0.6103 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3411 1.5735 -0.2787 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1969 -1.9054 0.3829 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2528 -1.2209 -0.9423 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6036 1.3283 -1.0960 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2281 -0.0238 -0.7613 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0874 -1.8311 0.9251 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2559 0.2601 0.1736 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9637 -2.4981 -0.4241 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9875 -1.4421 -2.4518 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0114 0.5208 0.6894 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4221 0.5071 2.1307 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5827 1.0953 1.0881 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0826 -0.7833 -0.8453 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0647 -2.0403 -0.7592 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9534 -2.5130 0.9159 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6313 2.9419 -0.5252 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4793 2.3949 1.1164 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0628 -1.5202 1.5018 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2702 -2.4850 0.0656 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6435 0.2817 1.3800 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7065 2.9071 0.3533 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4764 2.1469 -1.1780 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1432 3.0239 -0.0487 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2366 2.2286 -1.6219 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9748 0.4937 -1.5136 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3939 1.7114 -1.1919 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2953 2.3140 0.4732 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7801 0.8768 -2.1596 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4617 1.2295 -2.4336 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8935 -0.4250 -2.1533 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7806 -1.7339 1.9588 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2534 -2.6902 0.5801 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3797 0.8313 2.4415 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6817 -0.2948 2.4426 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0691 -0.8882 2.7011 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9479 0.1245 -2.3958 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7006 -1.1111 -2.2462 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3223 -1.5286 -1.8994 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0700 0.2084 2.2676 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9121 1.9364 1.9973 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5552 1.0356 2.5770 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0494 -0.9646 -1.0248 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9222 2.5434 -0.5690 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6422 1.6591 0.7708 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6178 -2.8962 0.5200 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3654 1.3868 -2.1639 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3116 2.1390 -0.8877 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0610 -0.1862 -1.4603 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9900 -1.5512 1.9795 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0514 -2.3394 0.8081 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3197 -2.5692 0.6900 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2690 0.7599 1.1485 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3488 1.0176 -0.6098 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1622 -0.3537 0.1107 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4197 -3.4092 -0.6986 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0754 -2.4874 0.6660 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9672 -2.5891 -0.8573 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5085 -0.5807 -2.9277 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3311 -2.3058 -2.6144 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9217 -1.6360 -2.9919 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4174 -0.5188 2.5075 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4358 0.9076 2.2229 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7448 1.1354 2.7146 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 1 0 0 0 0
1 33 1 0 0 0 0
2 33 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 10 1 0 0 0 0
3 17 1 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 19 1 0 0 0 0
5 6 1 0 0 0 0
5 14 1 0 0 0 0
5 35 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
6 20 1 0 0 0 0
7 8 1 0 0 0 0
7 18 1 0 0 0 0
7 36 1 0 0 0 0
8 13 1 0 0 0 0
8 15 1 0 0 0 0
8 22 1 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 13 1 0 0 0 0
10 39 1 0 0 0 0
10 40 1 0 0 0 0
11 41 1 0 0 0 0
11 42 1 0 0 0 0
12 16 1 0 0 0 0
12 23 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 16 1 0 0 0 0
14 46 1 0 0 0 0
14 47 1 0 0 0 0
15 21 1 0 0 0 0
15 24 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 25 1 0 0 0 0
18 54 1 0 0 0 0
18 55 1 0 0 0 0
19 56 1 0 0 0 0
19 57 1 0 0 0 0
19 58 1 0 0 0 0
20 59 1 0 0 0 0
20 60 1 0 0 0 0
20 61 1 0 0 0 0
21 25 2 0 0 0 0
21 26 1 0 0 0 0
22 62 1 0 0 0 0
22 63 1 0 0 0 0
22 64 1 0 0 0 0
23 29 1 0 0 0 0
23 30 1 0 0 0 0
23 65 1 0 0 0 0
24 27 1 0 0 0 0
24 66 1 0 0 0 0
24 67 1 0 0 0 0
25 68 1 0 0 0 0
26 28 1 0 0 0 0
26 31 1 0 0 0 0
26 32 1 0 0 0 0
27 28 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
29 72 1 0 0 0 0
29 73 1 0 0 0 0
29 74 1 0 0 0 0
30 75 1 0 0 0 0
30 76 1 0 0 0 0
30 77 1 0 0 0 0
31 78 1 0 0 0 0
31 79 1 0 0 0 0
31 80 1 0 0 0 0
32 81 1 0 0 0 0
32 82 1 0 0 0 0
32 83 1 0 0 0 0
33 34 1 0 0 0 0
34 84 1 0 0 0 0
34 85 1 0 0 0 0
34 86 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3R,3aR,5aR,5bS,9S,11aS,11bR,13aS,13bR)-3a,5a,8,8,11b,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,9,10,11,11a,12,13,13b-tetradecahydrocyclopenta[a]chrysen-9-yl] acetate
4.2 InChl
InChI=1S/C32H52O2/c1-20(2)22-10-13-25-29(22,6)16-18-32(9)26-14-11-23-24(30(26,7)17-19-31(25,32)8)12-15-27(28(23,4)5)34-21(3)33/h11,20,22,24-27H,10,12-19H2,1-9H3/t22-,24-,25-,26+,27+,29-,30+,31+,32-/m1/s1
4.3 InChlKey
MBVFYSHTXNMYNB-BFIMAXGYSA-N
4.4 Canonical SMILES
CC(C)C1CCC2C1(CCC3(C2(CCC4(C3CC=C5C4CCC(C5(C)C)OC(=O)C)C)C)C)C
4.5 lsomeric SMILES
CC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@]3([C@]2(CC[C@@]4([C@@H]3CC=C5[C@H]4CC[C@@H](C5(C)C)OC(=O)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
