3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
75 79 0 1 0 0 0 0 0999 V2000
-3.7317 -3.0343 -0.3906 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9920 -1.8251 -2.3417 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5206 2.3088 -1.4136 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9432 -3.1057 1.5338 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3442 -1.7617 -0.4195 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0952 0.0687 -2.8186 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2398 1.4146 -1.3886 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7110 0.2942 0.6286 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2577 0.6116 0.8464 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8690 1.6378 0.6101 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8837 1.7453 -0.0454 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4283 2.5026 -0.5633 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8993 2.8837 -0.4192 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1704 -0.5821 1.7993 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2083 -0.6253 0.9548 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6601 1.3049 0.4741 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5014 1.1898 -1.3520 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2895 0.2512 1.4280 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0120 -1.0723 -0.2872 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3135 -0.9344 1.6657 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4830 -0.5172 -0.6759 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5346 0.0917 -1.1308 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0350 2.4994 1.8968 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0321 2.4257 0.7618 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6301 -0.3109 0.8887 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4123 1.9089 -0.4655 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6609 0.9054 2.7846 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2090 -1.9316 0.1708 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1942 -1.9989 -1.1475 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3637 0.3646 -0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8316 1.5909 -0.6989 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2022 -1.4841 1.4255 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6076 -0.1126 -0.5358 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4371 -1.9662 0.9845 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1396 -1.2800 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9344 -3.9972 -1.0873 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3959 0.5397 -1.5807 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2712 1.0161 1.8709 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2840 1.9981 -1.5260 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8744 3.4484 -0.6325 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9640 3.6938 0.3184 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2184 3.3656 -1.3537 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7079 -1.5351 1.8494 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3511 -0.1029 2.7670 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6913 -1.4711 1.4133 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9518 -0.3466 1.7176 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7249 0.8380 -2.0345 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0008 2.0041 -1.8954 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5950 -1.4812 2.5758 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4131 -1.6647 0.8505 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4361 -0.5177 -0.9954 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7360 -1.5644 -0.5275 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0441 -0.1340 -1.5235 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4179 0.5306 -0.6505 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8953 -0.2561 -2.1079 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8615 1.9470 2.8170 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3435 3.3508 1.8862 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0387 2.9123 2.0178 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5317 3.1958 0.1622 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7962 1.7176 1.0941 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6429 2.9135 1.6634 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0253 2.6720 -1.1289 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3340 0.2725 3.3765 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1728 1.8648 2.6412 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7961 1.0747 3.4264 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7378 -2.3685 -0.6851 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9026 -2.7577 0.8232 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9320 -1.3301 0.7341 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6896 -2.0273 2.2156 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4000 -4.5949 -0.3441 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1988 -3.5187 -1.7411 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5861 -4.6569 -1.6672 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3187 -3.4443 2.1981 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5403 -2.5780 0.0724 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6261 0.5089 -3.5163 H 0 0 0 0 0 0 0 0 0 0 0 0
1 29 1 0 0 0 0
1 36 1 0 0 0 0
2 29 2 0 0 0 0
3 31 2 0 0 0 0
4 34 1 0 0 0 0
4 73 1 0 0 0 0
5 35 1 0 0 0 0
5 74 1 0 0 0 0
6 37 1 0 0 0 0
6 75 1 0 0 0 0
7 37 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 21 1 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
9 38 1 0 0 0 0
10 12 1 0 0 0 0
10 16 1 0 0 0 0
10 23 1 0 0 0 0
11 13 1 0 0 0 0
11 17 1 0 0 0 0
11 24 1 0 0 0 0
12 13 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 20 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 19 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 18 1 0 0 0 0
16 26 2 0 0 0 0
17 22 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 20 1 0 0 0 0
18 25 1 0 0 0 0
18 27 1 0 0 0 0
19 22 1 0 0 0 0
19 28 1 0 0 0 0
19 29 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
24 61 1 0 0 0 0
25 30 1 0 0 0 0
25 32 2 0 0 0 0
26 31 1 0 0 0 0
26 62 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
28 66 1 0 0 0 0
28 67 1 0 0 0 0
28 68 1 0 0 0 0
30 31 1 0 0 0 0
30 33 2 0 0 0 0
32 34 1 0 0 0 0
32 69 1 0 0 0 0
33 35 1 0 0 0 0
33 37 1 0 0 0 0
34 35 2 0 0 0 0
36 70 1 0 0 0 0
36 71 1 0 0 0 0
36 72 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6aS,6bS,8aS,11R,12aR,14aR)-2,3-dihydroxy-11-methoxycarbonyl-6a,6b,8a,11,14a-pentamethyl-5-oxo-7,8,9,10,12,12a,13,14-octahydropicene-4-carboxylic acid
4.2 InChl
InChI=1S/C30H38O7/c1-26-7-8-27(2,25(36)37-6)15-20(26)30(5)12-10-28(3)16-13-18(32)23(33)22(24(34)35)21(16)17(31)14-19(28)29(30,4)11-9-26/h13-14,20,32-33H,7-12,15H2,1-6H3,(H,34,35)/t20-,26-,27-,28+,29-,30+/m1/s1
4.3 InChlKey
DXDSZUXZQIKMRQ-GMZGOHOASA-N
4.4 Canonical SMILES
C[C@]12CC[C@@](C[C@H]1[C@@]3(CC[C@]4(C5=CC(=C(C(=C5C(=O)C=C4[C@]3(CC2)C)C(=O)O)O)O)C)C)(C)C(=O)OC
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
