3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
99104 0 1 0 0 0 0 0999 V2000
-4.0197 -0.5249 0.8868 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2952 -2.0749 -0.6739 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1629 -1.5335 1.2289 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4969 1.7172 1.1749 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.5079 2.4951 -1.2452 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.4560 -0.1142 -1.1062 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6192 -1.2566 -0.2596 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7636 -0.3281 0.6865 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3058 -0.8390 1.0911 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8940 -0.3956 -0.8230 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4356 -1.2330 -0.2396 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7300 -1.7702 -1.4262 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3610 -2.3100 -1.0048 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6249 0.3163 0.3274 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9833 -1.5017 -0.1237 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0779 0.7741 0.1661 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6135 0.1825 1.8690 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4691 0.3484 1.7388 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8856 -1.3257 -1.5810 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9663 -0.1214 -0.7426 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1350 -2.5081 0.5121 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2058 -0.6586 -1.9680 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6439 -0.2842 0.5921 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0195 0.5494 1.5087 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3419 -1.9891 2.1291 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9669 0.1038 1.9024 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4359 0.7073 -1.8231 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1889 2.2546 -0.2548 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2335 0.6296 -1.2353 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6257 2.8101 -0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5987 -1.5949 -1.5491 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3377 -2.8283 0.5770 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6909 1.7013 -0.2455 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4634 -1.3027 0.0671 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7708 3.3996 1.3619 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8616 3.9471 -1.0674 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8229 0.5758 0.8901 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1806 0.1459 0.4851 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1660 1.0518 0.4113 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5522 0.7501 0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3884 1.7734 -0.4339 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0283 -0.5592 0.0825 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7008 1.4875 -0.8103 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3406 -0.8451 -0.2938 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1769 0.1781 -0.7402 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5513 0.5702 0.0917 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3772 -0.3323 -0.8743 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2556 -2.5477 -1.9937 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5269 -0.9645 -2.1374 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1610 -2.5969 -1.9227 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4737 -3.2302 -0.4262 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5098 0.7433 1.1780 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6779 -0.5559 2.6719 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1403 1.0730 2.2982 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3404 1.2506 1.1260 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0496 0.5828 2.7247 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4130 -1.7109 -2.4929 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1449 -2.2021 -0.9809 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8969 -2.2594 1.2564 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5687 -3.2491 -0.1680 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3454 -3.0451 1.0311 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8117 -1.3868 -2.5224 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0104 0.1525 -2.6790 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5701 0.5759 -0.0907 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5764 1.0473 2.3002 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3824 -2.9788 1.6719 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5362 -1.9984 2.7785 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1866 -1.9129 2.8157 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1658 -0.6534 2.6686 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4153 1.0178 2.3091 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0437 0.2786 -2.7505 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2551 1.3576 -2.1352 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6735 1.3703 -1.4067 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9138 2.3502 -1.3109 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4698 2.8731 0.2978 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0257 1.1238 -2.1937 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0784 -0.0380 -1.4375 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3092 -0.7357 -2.1641 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6941 -1.6124 -1.5074 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2913 -2.5061 -2.0716 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7823 -3.6700 0.1516 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4031 -3.0618 0.4602 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1495 -2.8057 1.6504 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9165 1.2144 0.7123 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6371 2.1376 -0.5891 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0650 4.2222 1.5236 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7812 3.7924 1.5231 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5809 2.6447 2.1324 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1099 4.7368 -0.9553 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8091 3.5812 -2.0986 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8476 4.4048 -0.9284 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6286 -2.8453 -0.1666 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3135 -0.9018 0.2415 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9674 2.0959 0.6426 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0204 2.7957 -0.4913 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4204 -1.3838 0.4427 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7004 -1.8687 -0.2304 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0104 3.3306 -1.2271 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6080 -1.0681 -0.9924 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
1 37 1 0 0 0 0
2 34 1 0 0 0 0
2 92 1 0 0 0 0
3 34 2 0 0 0 0
4 37 2 0 0 0 0
5 43 1 0 0 0 0
5 98 1 0 0 0 0
6 45 1 0 0 0 0
6 99 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
7 21 1 0 0 0 0
8 9 1 0 0 0 0
8 17 1 0 0 0 0
8 46 1 0 0 0 0
9 11 1 0 0 0 0
9 18 1 0 0 0 0
9 25 1 0 0 0 0
10 14 1 0 0 0 0
10 19 1 0 0 0 0
10 27 1 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
11 47 1 0 0 0 0
12 13 1 0 0 0 0
12 48 1 0 0 0 0
12 49 1 0 0 0 0
13 50 1 0 0 0 0
13 51 1 0 0 0 0
14 16 1 0 0 0 0
14 24 2 0 0 0 0
15 23 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 20 1 0 0 0 0
16 28 1 0 0 0 0
16 52 1 0 0 0 0
17 24 1 0 0 0 0
17 53 1 0 0 0 0
17 54 1 0 0 0 0
18 26 1 0 0 0 0
18 55 1 0 0 0 0
18 56 1 0 0 0 0
19 22 1 0 0 0 0
19 57 1 0 0 0 0
19 58 1 0 0 0 0
20 22 1 0 0 0 0
20 29 1 0 0 0 0
20 34 1 0 0 0 0
21 59 1 0 0 0 0
21 60 1 0 0 0 0
21 61 1 0 0 0 0
22 62 1 0 0 0 0
22 63 1 0 0 0 0
23 26 1 0 0 0 0
23 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
27 71 1 0 0 0 0
27 72 1 0 0 0 0
27 73 1 0 0 0 0
28 30 1 0 0 0 0
28 74 1 0 0 0 0
28 75 1 0 0 0 0
29 33 1 0 0 0 0
29 76 1 0 0 0 0
29 77 1 0 0 0 0
30 33 1 0 0 0 0
30 35 1 0 0 0 0
30 36 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 84 1 0 0 0 0
33 85 1 0 0 0 0
35 86 1 0 0 0 0
35 87 1 0 0 0 0
35 88 1 0 0 0 0
36 89 1 0 0 0 0
36 90 1 0 0 0 0
36 91 1 0 0 0 0
37 38 1 0 0 0 0
38 39 2 0 0 0 0
38 93 1 0 0 0 0
39 40 1 0 0 0 0
39 94 1 0 0 0 0
40 41 2 0 0 0 0
40 42 1 0 0 0 0
41 43 1 0 0 0 0
41 95 1 0 0 0 0
42 44 2 0 0 0 0
42 96 1 0 0 0 0
43 45 2 0 0 0 0
44 45 1 0 0 0 0
44 97 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
4.2 InChl
InChI=1S/C39H54O6/c1-34(2)18-20-39(33(43)44)21-19-37(6)25(26(39)23-34)10-12-30-36(5)16-15-31(35(3,4)29(36)14-17-38(30,37)7)45-32(42)13-9-24-8-11-27(40)28(41)22-24/h8-11,13,22,26,29-31,40-41H,12,14-21,23H2,1-7H3,(H,43,44)/b13-9+/t26-,29-,30+,31-,36-,37+,38+,39-/m0/s1
4.3 InChlKey
OJEUMHQEAMVIBI-SBXAJAQGSA-N
4.4 Canonical SMILES
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC(=O)C=CC6=CC(=C(C=C6)O)O)C)C)C2C1)C)C(=O)O)C
4.5 lsomeric SMILES
C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)OC(=O)/C=C/C6=CC(=C(C=C6)O)O
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
