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
0.3700 -1.1022 0.2800 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7570 5.7103 1.4121 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7530 -1.4698 -3.3048 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9315 0.4880 -2.1509 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9837 -2.0446 2.2985 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3740 -4.0869 -1.2744 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8911 1.3335 -0.8504 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8428 2.3534 0.3505 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1399 3.6023 0.2097 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6651 -0.0165 -0.3413 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5518 3.0376 -0.1960 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5513 1.0128 -1.3336 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0379 0.3623 0.2506 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4602 2.2321 -1.5082 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7529 4.0517 -0.1192 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1893 -0.6492 0.2651 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2674 2.7093 0.8340 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7928 -1.0440 -1.5065 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2721 4.2817 1.6075 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2352 -1.5389 -0.9997 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6504 1.9487 -2.0677 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8490 -2.1349 -1.2982 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7525 4.7031 1.2961 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2580 1.5858 0.7717 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3890 4.6734 -0.7780 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8831 -0.7370 0.8005 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4089 5.2965 1.7085 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1937 -1.4606 1.5814 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3021 -2.6504 -0.8830 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3144 -2.5181 1.6718 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7483 5.1109 -1.2395 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0970 3.2841 -0.2653 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2550 -3.4270 0.4301 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6761 -0.7065 -2.1872 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0887 -3.3797 2.9299 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6953 -1.8480 1.8032 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2199 -1.7560 1.1361 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4783 -2.0543 0.4154 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4643 -2.7050 1.0493 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7552 -3.0677 0.4386 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1811 -2.3975 -0.6966 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5177 -4.0728 1.0114 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4029 -2.7416 -1.2749 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7396 -4.4167 0.4332 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1822 -3.7512 -0.7100 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3982 1.7952 1.1840 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7947 2.2928 0.5811 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1340 0.4578 -0.6163 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5361 0.4312 -2.2624 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1175 2.8449 -2.3457 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4447 1.8553 -1.8023 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1232 -0.0676 0.2777 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2201 3.0533 1.8739 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6957 3.5306 0.2549 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0575 -0.5438 -2.4400 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8338 -1.5296 -1.7220 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4396 3.5140 2.3747 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6649 4.7851 1.8755 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5732 1.3203 -2.9598 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2378 2.9061 -2.3780 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7126 2.1113 -1.8716 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8765 -2.7623 -2.1985 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5318 -2.8001 -0.4874 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0013 3.9327 2.0393 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2383 1.8177 1.1833 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0732 5.6844 -0.5103 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0503 4.5165 -1.8031 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4785 4.7259 -0.8042 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3825 -1.6569 1.1071 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7672 -0.1199 1.6967 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1968 6.1974 1.1229 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4792 5.6542 2.7442 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2719 -0.7718 2.4338 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2423 -1.9808 1.7087 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1980 -3.3724 -1.7042 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3061 -2.2212 -1.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9607 5.8545 -1.1175 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6919 5.6700 -1.2547 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6367 4.6535 -2.2276 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2183 2.8586 -1.2663 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1673 2.4651 0.4593 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9618 3.9379 -0.1098 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0851 -4.1449 0.4491 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3361 -4.0269 0.4535 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1097 -2.7667 3.8381 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8635 -4.1487 3.0270 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1190 -3.8891 2.8959 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4880 -2.5999 1.8894 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9409 -1.2142 0.9467 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7400 -1.2170 2.6984 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6193 5.2683 1.4802 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0371 -0.9482 -4.0853 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5337 -1.7466 -0.6221 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3373 -3.0127 2.0849 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6186 -1.5914 -1.1572 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1857 -4.6016 1.9009 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7451 -2.2167 -2.1626 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3372 -5.2053 0.8826 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7784 -4.8028 -0.7546 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
1 37 1 0 0 0 0
2 23 1 0 0 0 0
2 91 1 0 0 0 0
3 34 1 0 0 0 0
3 92 1 0 0 0 0
4 34 2 0 0 0 0
5 37 2 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 19 1 0 0 0 0
9 25 1 0 0 0 0
10 13 1 0 0 0 0
10 18 1 0 0 0 0
10 26 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
11 47 1 0 0 0 0
12 14 1 0 0 0 0
12 48 1 0 0 0 0
12 49 1 0 0 0 0
13 16 1 0 0 0 0
13 24 2 0 0 0 0
14 50 1 0 0 0 0
14 51 1 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 22 1 0 0 0 0
18 55 1 0 0 0 0
18 56 1 0 0 0 0
19 27 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 27 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
28 30 1 0 0 0 0
28 73 1 0 0 0 0
28 74 1 0 0 0 0
29 33 1 0 0 0 0
29 75 1 0 0 0 0
29 76 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 77 1 0 0 0 0
31 78 1 0 0 0 0
31 79 1 0 0 0 0
32 80 1 0 0 0 0
32 81 1 0 0 0 0
32 82 1 0 0 0 0
33 83 1 0 0 0 0
33 84 1 0 0 0 0
35 85 1 0 0 0 0
35 86 1 0 0 0 0
35 87 1 0 0 0 0
36 88 1 0 0 0 0
36 89 1 0 0 0 0
36 90 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
43 97 1 0 0 0 0
44 45 1 0 0 0 0
44 98 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-10-hydroxy-6a-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-2,2,6b,9,9,12a-hexamethyl-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)19-20-38(33(43)44)21-22-39(24-45-32(42)14-9-25-7-10-26(40)11-8-25)27(28(38)23-34)12-13-30-36(5)17-16-31(41)35(3,4)29(36)15-18-37(30,39)6/h7-12,14,28-31,40-41H,13,15-24H2,1-6H3,(H,43,44)/b14-9+/t28-,29-,30+,31-,36-,37+,38-,39-/m0/s1
4.3 InChlKey
ZPBONBNZOMMCQS-PBGJSAINSA-N
4.4 Canonical SMILES
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1)COC(=O)C=CC6=CC=C(C=C6)O)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)COC(=O)/C=C/C6=CC=C(C=C6)O)C)(C)C)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
