3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
82 85 0 1 0 0 0 0 0999 V2000
0.1752 -2.4433 0.6050 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0707 2.2334 0.0598 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3675 -3.5547 0.0630 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6335 -0.7260 1.9861 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0438 -4.3344 0.0810 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9559 3.7612 1.3865 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7018 0.8778 -0.7091 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6523 -0.3536 -0.4530 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2113 -0.0651 -0.5643 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7674 0.4427 -0.2697 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3193 -0.8897 -0.9096 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5259 1.1013 0.4479 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1755 2.0472 0.2056 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1546 -1.6070 -1.2104 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2546 -2.0197 -0.7604 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6778 2.3499 0.1500 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0434 1.3948 0.7245 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0099 -1.3209 -0.0978 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6318 -1.2650 -0.1209 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8220 1.5679 -0.3518 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7294 1.3986 -2.1660 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6201 0.2294 -2.0248 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6980 -0.1539 -0.1410 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1345 1.1893 0.3353 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7499 0.0710 1.1062 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5007 -1.0713 0.1329 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6592 -0.7444 -2.4168 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1897 2.3401 1.9464 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7783 2.0796 -0.4421 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2330 -2.5513 -0.6294 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8228 -0.5361 0.7856 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7124 -3.4472 0.8558 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1886 -0.6766 0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6861 3.4848 0.4444 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2409 -3.3112 2.2515 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2976 4.5025 -0.4702 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5162 -0.5941 0.6128 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6736 0.2270 0.8077 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1514 0.7384 1.4206 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9178 1.8210 1.2491 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6448 2.9726 -0.0482 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1443 -1.4268 -2.2888 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8585 -2.4284 -1.0802 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5733 -2.8865 -1.3551 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9466 2.7907 -0.8135 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8683 3.1291 0.8952 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9232 -2.1290 -0.8331 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5803 -1.7010 0.8377 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3619 -1.4513 0.9285 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0295 1.8480 -1.3901 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4105 2.4675 0.1086 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5092 2.1470 -2.3272 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1981 1.9040 -2.4448 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9102 0.6149 -2.9016 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0809 -0.4093 -2.7304 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4523 1.2664 -2.3154 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6745 0.0254 -2.2195 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1233 -0.0415 -1.1461 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9696 1.1535 1.4212 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8317 0.2306 1.2010 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4036 -0.2510 2.0981 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9527 -1.9861 0.5358 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0158 -0.8790 -0.8134 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7903 -0.5078 -3.0271 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4080 0.0275 -2.6105 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0431 -1.6796 -2.8368 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6116 1.9771 2.8037 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8573 3.3581 1.7199 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2369 2.4120 2.2643 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8974 1.4363 -1.3128 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2660 2.9924 -0.7621 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7922 2.3714 -0.1412 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6069 -2.5478 -1.6660 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9119 -0.9561 0.9410 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4931 0.2767 -0.2689 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1708 -1.4567 -0.5949 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6310 -2.3030 2.4111 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4465 -3.5315 2.9686 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0599 -4.0210 2.3989 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9519 4.3354 -1.4935 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3874 4.4419 -0.4166 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9882 5.5038 -0.1572 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 32 1 0 0 0 0
2 24 1 0 0 0 0
2 34 1 0 0 0 0
3 30 2 0 0 0 0
4 31 2 0 0 0 0
5 32 2 0 0 0 0
6 34 2 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
7 21 1 0 0 0 0
8 9 1 0 0 0 0
8 14 1 0 0 0 0
8 37 1 0 0 0 0
9 12 1 0 0 0 0
9 18 1 0 0 0 0
9 22 1 0 0 0 0
10 11 1 0 0 0 0
10 20 1 0 0 0 0
10 38 1 0 0 0 0
11 15 1 0 0 0 0
11 19 1 0 0 0 0
11 27 1 0 0 0 0
12 16 1 0 0 0 0
12 17 1 0 0 0 0
12 39 1 0 0 0 0
13 16 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 15 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 25 1 0 0 0 0
17 28 1 0 0 0 0
17 29 1 0 0 0 0
18 26 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 23 1 0 0 0 0
19 30 1 0 0 0 0
19 49 1 0 0 0 0
20 24 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
23 24 1 0 0 0 0
23 31 1 0 0 0 0
23 58 1 0 0 0 0
24 59 1 0 0 0 0
25 26 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
26 62 1 0 0 0 0
26 63 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
27 66 1 0 0 0 0
28 67 1 0 0 0 0
28 68 1 0 0 0 0
28 69 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
31 33 1 0 0 0 0
32 35 1 0 0 0 0
33 74 1 0 0 0 0
33 75 1 0 0 0 0
33 76 1 0 0 0 0
34 36 1 0 0 0 0
35 77 1 0 0 0 0
35 78 1 0 0 0 0
35 79 1 0 0 0 0
36 80 1 0 0 0 0
36 81 1 0 0 0 0
36 82 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,2S,3S,4aS,4bR,6aS,10aS,10bR,12S,12aS)-2-acetyl-12-acetyloxy-1-formyl-4b,7,7,10a,12a-pentamethyl-1,2,3,4,4a,5,6,6a,8,9,10,10b,11,12-tetradecahydrochrysen-3-yl] acetate
4.2 InChl
InChI=1S/C30H46O6/c1-17(32)26-20(16-31)30(8)24(14-21(26)35-18(2)33)29(7)13-10-22-27(4,5)11-9-12-28(22,6)23(29)15-25(30)36-19(3)34/h16,20-26H,9-15H2,1-8H3/t20-,21-,22-,23+,24-,25-,26-,28-,29+,30+/m0/s1
4.3 InChlKey
WLEDTAYHFTUEGR-IKSJDIJZSA-N
4.4 Canonical SMILES
CC(=O)[C@@H]1[C@H](C[C@H]2[C@@]3(CC[C@@H]4[C@@]([C@H]3C[C@@H]([C@@]2([C@H]1C=O)C)OC(=O)C)(CCCC4(C)C)C)C)OC(=O)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
