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
6.2328 0.5302 0.6307 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0434 2.6759 1.4654 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1803 0.2925 -0.0504 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5672 -1.1679 -0.1219 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7667 0.2048 -0.1884 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0187 -1.0998 -0.0731 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7300 -0.1071 -1.0651 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4436 -0.8369 0.7970 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5568 1.1335 -1.2073 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0935 -2.0080 1.0827 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0281 1.2445 -1.1223 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4341 -1.5883 1.7024 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1876 0.1271 -0.4693 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4308 1.6131 -0.1109 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7400 -2.4662 -0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4610 -0.1082 1.7201 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8145 1.0527 1.2688 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0105 -1.9216 -1.4105 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9757 1.6309 -0.1001 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5446 0.6428 0.9432 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9135 -1.1715 -0.0869 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8531 -0.6481 -2.5150 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2445 -1.9270 0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0890 0.9925 -1.3700 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2302 -2.3270 0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4326 -1.0804 0.1675 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4218 1.3485 -0.7142 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8267 0.4031 0.4183 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5271 1.3175 -1.5040 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4385 3.0609 0.2583 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8503 -1.8945 1.4200 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1984 -1.6629 -1.0405 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6735 1.7924 0.9005 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0756 1.9528 0.3961 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9655 -0.1393 -1.2117 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2398 -0.7100 0.9310 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9485 2.1573 -1.1864 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8475 0.7391 -2.1858 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3604 -1.9880 1.9001 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1603 -3.0659 0.7949 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3138 1.8357 -1.9814 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2295 1.8490 -0.2440 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9099 -2.4864 2.1224 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2178 -0.9890 2.5944 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0570 0.6814 0.4732 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0874 2.1287 0.7930 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0842 2.2258 -0.9517 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5387 -3.0259 -1.0108 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3855 -3.0842 0.7394 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9362 0.5987 2.3760 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9463 -0.8276 2.3931 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9107 2.1374 1.1348 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4591 0.8047 2.1106 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7882 0.8855 1.5994 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8644 -1.3500 -2.3229 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4961 -2.8790 -1.5277 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0683 -2.1661 -1.4122 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2135 -0.0815 0.4621 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1761 1.1676 1.6717 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4516 -1.5612 -2.5780 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1076 -0.8535 -2.9796 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3294 0.0873 -3.1731 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7787 -1.5252 -0.8347 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6128 -2.7450 -0.3237 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9901 -2.3989 0.6801 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5853 1.9214 -1.6584 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3081 0.4615 -2.3038 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7549 -3.2482 0.2792 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2006 1.3988 -1.4864 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3390 2.3704 -0.3240 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3241 0.7284 1.3416 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1761 2.0518 -2.2383 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2173 0.3325 -1.8600 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6228 1.3426 -1.5114 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0446 3.7957 -0.4532 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5317 3.1385 0.2465 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0951 3.3495 1.2583 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2808 -1.5806 2.3027 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6960 -2.9707 1.2865 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9140 -1.7628 1.6485 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9511 -2.7199 -1.1955 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9656 -1.1384 -1.9722 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2825 -1.6037 -0.8918 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0998 1.7984 -0.6856 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7350 1.2429 0.9017 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4245 2.9669 0.6109 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 9 1 0 0 0 0
3 17 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 18 1 0 0 0 0
5 8 1 0 0 0 0
5 14 1 0 0 0 0
5 35 1 0 0 0 0
6 7 1 0 0 0 0
6 15 1 0 0 0 0
6 36 1 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
7 22 1 0 0 0 0
8 12 1 0 0 0 0
8 16 1 0 0 0 0
8 23 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 12 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 43 1 0 0 0 0
12 44 1 0 0 0 0
13 21 1 0 0 0 0
13 24 1 0 0 0 0
13 45 1 0 0 0 0
14 19 1 0 0 0 0
14 46 1 0 0 0 0
14 47 1 0 0 0 0
15 25 1 0 0 0 0
15 48 1 0 0 0 0
15 49 1 0 0 0 0
16 20 1 0 0 0 0
16 50 1 0 0 0 0
16 51 1 0 0 0 0
17 52 1 0 0 0 0
17 53 1 0 0 0 0
17 54 1 0 0 0 0
18 55 1 0 0 0 0
18 56 1 0 0 0 0
18 57 1 0 0 0 0
19 20 1 0 0 0 0
19 29 1 0 0 0 0
19 30 1 0 0 0 0
20 58 1 0 0 0 0
20 59 1 0 0 0 0
21 25 2 0 0 0 0
21 26 1 0 0 0 0
22 60 1 0 0 0 0
22 61 1 0 0 0 0
22 62 1 0 0 0 0
23 63 1 0 0 0 0
23 64 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
[(3S,6aS,6aS,6bR,8aR,12aR,14aR,14bS)-4,4,6a,6b,8a,11,11,14a-octamethyl-1,2,3,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydropicen-3-yl] acetate
4.2 InChl
InChI=1S/C32H52O2/c1-21(33)34-26-13-11-23-22(28(26,4)5)10-12-24-30(23,7)17-19-32(9)25-20-27(2,3)14-15-29(25,6)16-18-31(24,32)8/h10,23-26H,11-20H2,1-9H3/t23-,24+,25-,26+,29-,30+,31-,32+/m1/s1
4.3 InChlKey
CQQNBMVDVWGBMD-JZWVFCOJSA-N
4.4 Canonical SMILES
CC(=O)OC1CCC2C(=CCC3C2(CCC4(C3(CCC5(C4CC(CC5)(C)C)C)C)C)C)C1(C)C
4.5 lsomeric SMILES
CC(=O)O[C@H]1CC[C@@H]2C(=CC[C@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C)C)C)C)C1(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
