3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
89 93 0 1 0 0 0 0 0999 V2000
6.6789 0.2138 0.0143 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2911 -2.9067 -0.4223 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0746 -1.6237 -1.9092 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1672 2.1783 -1.0989 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0316 -0.3428 0.7837 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9026 0.3139 -0.3102 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3826 -0.2608 -0.4308 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3850 0.5561 0.9135 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0217 -0.1874 1.0059 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7523 -0.4078 2.1279 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1749 -0.9732 2.0268 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0357 0.7163 -0.4635 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5717 -0.4482 1.0840 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5588 0.7149 -0.5669 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1822 0.5060 -1.6652 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2033 0.6737 -1.3707 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4116 -0.0175 1.9443 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1126 -0.6019 0.0304 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4177 -1.7987 0.4102 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5392 -0.9266 1.4318 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2813 0.4980 0.0713 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2984 0.7194 -1.5901 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4087 -1.6846 -1.0412 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7097 0.4263 -1.3413 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0493 1.9994 1.4153 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2238 1.9800 0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6601 -0.6044 0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7671 1.9557 -0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0960 -0.0782 2.4996 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9727 -1.9197 0.8552 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2754 0.6655 0.6284 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7503 -1.7485 -0.8968 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3143 3.1704 0.7302 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2716 2.0605 -1.4967 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4091 1.0123 -0.8176 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0264 -4.0750 -1.2054 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5798 0.2453 -1.3536 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0772 1.3380 0.0445 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9196 0.8678 1.3115 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2039 -1.0055 2.8648 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8507 0.5916 2.5611 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6137 -0.8969 3.0267 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1468 -2.0414 1.7976 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8167 0.7256 -1.6359 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3397 -0.3557 -2.3195 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6171 1.3681 -2.1857 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0287 1.7212 -1.0905 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8559 0.5699 -2.4062 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9109 0.8166 2.4564 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8960 -0.5341 2.7607 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8765 -1.8755 -0.5762 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4362 -2.4747 0.4110 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1019 -2.2317 1.1423 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1842 -1.9613 1.4866 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3403 -0.8871 2.1821 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1640 1.5288 0.4366 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7955 0.8111 -2.5535 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5577 -1.8787 -1.6973 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2892 -1.8597 -1.6646 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4142 -2.4721 -0.2858 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9641 -0.5337 -1.8038 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1659 1.1732 -1.9997 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6426 1.9948 2.4306 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3500 2.5336 0.7676 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9378 2.6365 1.4591 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9409 2.1127 1.0582 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8445 2.8638 -0.5194 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0432 -1.4602 0.6143 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0459 -0.7428 -0.9771 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1914 -0.0954 2.5388 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7739 0.9273 2.7921 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7460 -0.7811 3.2623 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8478 -2.2374 -0.1804 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0297 -2.0828 1.0983 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3961 -2.5981 1.4917 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3679 0.6030 0.5449 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0547 0.7009 1.7031 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9627 4.1108 0.2909 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4100 3.1849 0.7206 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9926 3.1529 1.7776 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9174 2.9846 -1.9677 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9380 1.2282 -2.1223 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3671 2.0719 -1.5296 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9493 -4.2621 -1.2526 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4437 -3.9595 -2.2101 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5099 -4.9266 -0.7196 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2268 -0.6189 -1.9221 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2236 -0.0722 -0.5295 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1598 0.8885 -2.0217 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 35 1 0 0 0 0
2 32 1 0 0 0 0
2 36 1 0 0 0 0
3 32 2 0 0 0 0
4 35 2 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 19 1 0 0 0 0
6 7 1 0 0 0 0
6 15 1 0 0 0 0
6 38 1 0 0 0 0
7 9 1 0 0 0 0
7 16 1 0 0 0 0
7 23 1 0 0 0 0
8 12 1 0 0 0 0
8 17 1 0 0 0 0
8 25 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
9 39 1 0 0 0 0
10 11 1 0 0 0 0
10 40 1 0 0 0 0
10 41 1 0 0 0 0
11 42 1 0 0 0 0
11 43 1 0 0 0 0
12 14 1 0 0 0 0
12 22 2 0 0 0 0
13 21 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 18 1 0 0 0 0
14 26 1 0 0 0 0
14 44 1 0 0 0 0
15 22 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 24 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 20 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
18 20 1 0 0 0 0
18 27 1 0 0 0 0
18 32 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 54 1 0 0 0 0
20 55 1 0 0 0 0
21 24 1 0 0 0 0
21 56 1 0 0 0 0
22 57 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
23 60 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
25 65 1 0 0 0 0
26 28 1 0 0 0 0
26 66 1 0 0 0 0
26 67 1 0 0 0 0
27 31 1 0 0 0 0
27 68 1 0 0 0 0
27 69 1 0 0 0 0
28 31 1 0 0 0 0
28 33 1 0 0 0 0
28 34 1 0 0 0 0
29 70 1 0 0 0 0
29 71 1 0 0 0 0
29 72 1 0 0 0 0
30 73 1 0 0 0 0
30 74 1 0 0 0 0
30 75 1 0 0 0 0
31 76 1 0 0 0 0
31 77 1 0 0 0 0
33 78 1 0 0 0 0
33 79 1 0 0 0 0
33 80 1 0 0 0 0
34 81 1 0 0 0 0
34 82 1 0 0 0 0
34 83 1 0 0 0 0
35 37 1 0 0 0 0
36 84 1 0 0 0 0
36 85 1 0 0 0 0
36 86 1 0 0 0 0
37 87 1 0 0 0 0
37 88 1 0 0 0 0
37 89 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
4.2 InChl
InChI=1S/C33H52O4/c1-21(34)37-26-13-14-30(6)24(29(26,4)5)12-15-32(8)25(30)11-10-22-23-20-28(2,3)16-18-33(23,27(35)36-9)19-17-31(22,32)7/h10,23-26H,11-20H2,1-9H3/t23-,24-,25+,26-,30-,31+,32+,33-/m0/s1
4.3 InChlKey
VTZCFEUQVQTSSV-LVNUYWAMSA-N
4.4 Canonical SMILES
CC(=O)OC1CCC2(C(C1(C)C)CCC3(C2CC=C4C3(CCC5(C4CC(CC5)(C)C)C(=O)OC)C)C)C
4.5 lsomeric SMILES
CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)OC)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
