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
-6.2608 0.5083 -0.4226 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3644 2.7752 -0.8554 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2633 -1.2629 0.1486 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5513 0.0460 0.5132 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7573 -0.8446 -0.3530 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1160 -0.1289 0.7760 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7121 -0.9023 -0.4614 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4598 0.0368 0.7509 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5030 -2.0369 -0.9597 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1934 0.8806 1.5763 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9942 -2.2490 -0.6769 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2827 -0.9669 -0.5478 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6026 1.2619 1.1224 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6512 -2.1006 -0.6323 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7819 1.2838 0.8133 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9165 0.3379 0.3625 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7968 -0.9040 0.1649 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3732 -2.2235 1.3699 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1280 -1.7813 -0.9222 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7006 -0.0475 -1.6992 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4038 -0.8090 2.1357 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8340 0.4861 -0.4463 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3083 1.2651 0.7542 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2512 -0.5632 -0.2706 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7136 -1.5198 -1.9351 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9264 -1.8994 0.4976 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3771 1.5835 0.1282 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7387 1.9162 -0.4415 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9325 -1.7069 1.4828 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3423 0.6823 -1.1423 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6450 2.4192 0.6948 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5939 3.0379 -1.4876 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8305 1.7483 -0.3811 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1403 1.6777 0.3438 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5311 0.6671 -0.3913 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4292 -0.2940 -1.3376 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5240 -0.5457 1.6760 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0393 -3.0158 -1.1319 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4422 -1.5006 -1.9119 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2606 0.3459 2.5285 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3420 1.8119 1.7838 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4063 -2.7702 -1.5464 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1355 -2.9253 0.1701 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5220 1.9563 0.2775 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0848 1.8164 1.9379 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2494 -2.6676 -1.4808 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6387 -2.7860 0.2176 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4174 1.8840 -0.0310 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4896 1.8199 1.7239 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9172 -1.7899 2.2110 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5945 -2.5368 1.7534 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8673 -3.1628 1.1049 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6717 -2.7307 -1.0192 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2057 -1.2969 -1.9031 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0221 0.8065 -1.6692 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6760 0.3577 -1.9854 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3911 -0.6872 -2.5320 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6257 -0.6042 2.8749 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3272 -0.4529 2.5991 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5090 -1.8921 2.0568 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5161 1.0188 -1.3549 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7367 0.8628 1.6789 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6353 2.3101 0.7379 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6943 -1.4124 -0.8070 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8879 -0.4136 0.6109 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2170 -0.9806 -2.7496 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4811 -2.5841 -2.0423 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7946 -1.4206 -2.0876 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8767 -1.4991 1.5105 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9915 -2.0514 0.2840 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4597 -2.8894 0.4979 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7314 2.4403 0.2985 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3410 -1.0787 2.2835 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9850 -2.1136 1.8460 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6105 -2.5586 1.3501 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3920 0.8687 -1.4021 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8221 0.4906 -2.0903 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6538 2.6371 0.3262 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7369 1.6864 1.5039 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2501 3.3409 1.1391 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9200 2.7424 -2.3007 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5638 3.2884 -1.9326 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1885 3.9539 -1.0417 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9778 1.3351 1.3689 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8204 1.0047 -0.1843 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5908 2.6738 0.3767 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 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 18 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 35 1 0 0 0 0
5 8 1 0 0 0 0
5 14 1 0 0 0 0
5 20 1 0 0 0 0
6 7 1 0 0 0 0
6 15 1 0 0 0 0
6 21 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 36 1 0 0 0 0
8 13 1 0 0 0 0
8 16 1 0 0 0 0
8 37 1 0 0 0 0
9 11 1 0 0 0 0
9 38 1 0 0 0 0
9 39 1 0 0 0 0
10 13 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 22 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
13 44 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 23 1 0 0 0 0
15 48 1 0 0 0 0
15 49 1 0 0 0 0
16 17 1 0 0 0 0
16 27 2 0 0 0 0
17 19 1 0 0 0 0
17 24 1 0 0 0 0
17 29 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
20 55 1 0 0 0 0
20 56 1 0 0 0 0
20 57 1 0 0 0 0
21 58 1 0 0 0 0
21 59 1 0 0 0 0
21 60 1 0 0 0 0
22 23 1 0 0 0 0
22 61 1 0 0 0 0
23 62 1 0 0 0 0
23 63 1 0 0 0 0
24 30 1 0 0 0 0
24 64 1 0 0 0 0
24 65 1 0 0 0 0
25 66 1 0 0 0 0
25 67 1 0 0 0 0
25 68 1 0 0 0 0
26 69 1 0 0 0 0
26 70 1 0 0 0 0
26 71 1 0 0 0 0
27 28 1 0 0 0 0
27 72 1 0 0 0 0
28 30 1 0 0 0 0
28 31 1 0 0 0 0
28 32 1 0 0 0 0
29 73 1 0 0 0 0
29 74 1 0 0 0 0
29 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,4aR,6aS,6aR,6bR,8aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicen-3-yl] acetate
4.2 InChl
InChI=1S/C32H52O2/c1-21(33)34-26-13-14-30(7)24(28(26,4)5)12-15-32(9)25(30)11-10-22-23-20-27(2,3)16-17-29(23,6)18-19-31(22,32)8/h20,22,24-26H,10-19H2,1-9H3/t22-,24+,25-,26+,29-,30+,31-,32-/m1/s1
4.3 InChlKey
FKMDSFSBFAGDCK-SPFANWNTSA-N
4.4 Canonical SMILES
CC(=O)OC1CCC2(C3CCC4C5=CC(CCC5(CCC4(C3(CCC2C1(C)C)C)C)C)(C)C)C
4.5 lsomeric SMILES
CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@@H]4C5=CC(CC[C@@]5(CC[C@]4([C@@]3(CC[C@H]2C1(C)C)C)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
