3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
81 85 0 1 0 0 0 0 0999 V2000
5.8917 -1.7930 1.2662 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1798 0.1461 -2.3712 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6788 2.3519 1.5991 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3764 1.7476 -1.2761 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6417 0.4021 2.1635 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5158 0.8231 0.2800 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1222 -0.6310 0.2457 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6613 -0.8155 0.6203 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9125 0.8038 -0.5214 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4878 0.2732 -0.1419 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5124 1.8225 -0.3677 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7895 -0.4021 -0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9502 1.6904 0.1332 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2683 -0.3687 -0.5305 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1746 -1.6067 0.9711 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0463 0.1484 -0.0087 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6864 2.1376 -0.2709 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9531 0.9757 -0.1801 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1224 -2.2353 0.1328 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1378 2.1475 -0.7590 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2816 1.2888 1.7493 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2649 -1.4416 0.5866 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9158 -0.7659 2.1468 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5164 -1.3363 -0.0310 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7008 0.6806 -2.0618 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4602 -2.2715 -0.6143 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1458 -1.5689 -0.0887 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3852 1.0286 -0.7545 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5950 -1.5265 -0.6329 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2431 -0.1631 -0.3243 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6562 0.9281 1.1703 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6212 0.7870 -1.2614 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0569 1.1808 1.3183 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4159 -2.6352 0.0551 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6165 -1.8024 -2.1499 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0906 -0.9267 -0.8118 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2363 0.0949 -1.1982 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1755 2.8544 -0.2124 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5548 1.6790 -1.4513 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5566 2.4293 -0.4047 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0124 1.9542 1.1927 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2336 -0.4356 -1.6253 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2297 -1.4948 2.0578 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4658 -2.6390 0.7468 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1551 2.9719 -0.7454 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7246 2.3767 0.7951 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3807 -2.6778 -0.5439 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1718 -2.9272 0.9842 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1518 2.1057 -1.8553 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5866 3.1148 -0.4988 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5749 0.7922 2.2152 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1035 2.3686 1.8038 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1359 1.1122 2.3961 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8929 -2.2719 0.8935 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9142 0.2452 2.5525 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8873 -1.1875 2.4124 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1914 -1.3579 2.7107 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4261 -1.4307 -0.6383 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2404 1.5812 -2.4807 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6401 0.5593 -2.6098 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0791 -0.1762 -2.3346 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8296 -3.3047 -0.5919 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2832 -2.0399 -1.6702 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1754 -1.6417 1.0046 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6809 -2.5014 -0.4374 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3369 1.0532 -1.8507 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9027 1.9528 -0.4684 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4398 -0.0845 0.7530 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2228 -0.0917 -0.8140 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7469 0.8098 1.1971 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4608 2.0044 1.1054 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2727 0.5902 2.1356 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4413 -2.4954 1.1417 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4518 -2.6407 -0.3026 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9882 -3.6246 -0.1423 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6443 -1.8146 -2.5307 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0682 -1.0501 -2.7234 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1699 -2.7771 -2.3776 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1918 -2.7139 1.1811 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5390 0.5451 -3.1921 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7564 2.5026 2.5652 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
1 79 1 0 0 0 0
2 32 1 0 0 0 0
2 80 1 0 0 0 0
3 33 1 0 0 0 0
3 81 1 0 0 0 0
4 32 2 0 0 0 0
5 33 2 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 21 1 0 0 0 0
7 8 1 0 0 0 0
7 15 1 0 0 0 0
7 36 1 0 0 0 0
8 10 1 0 0 0 0
8 19 1 0 0 0 0
8 23 1 0 0 0 0
9 12 1 0 0 0 0
9 17 1 0 0 0 0
9 25 1 0 0 0 0
10 13 1 0 0 0 0
10 16 1 0 0 0 0
10 37 1 0 0 0 0
11 13 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 14 1 0 0 0 0
12 22 2 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 18 1 0 0 0 0
14 27 1 0 0 0 0
14 42 1 0 0 0 0
15 22 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 24 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
17 20 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 20 1 0 0 0 0
18 28 1 0 0 0 0
18 33 1 0 0 0 0
19 26 1 0 0 0 0
19 47 1 0 0 0 0
19 48 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
23 55 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
24 26 1 0 0 0 0
24 58 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
26 62 1 0 0 0 0
26 63 1 0 0 0 0
27 29 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
28 30 1 0 0 0 0
28 66 1 0 0 0 0
28 67 1 0 0 0 0
29 30 1 0 0 0 0
29 34 1 0 0 0 0
29 35 1 0 0 0 0
30 68 1 0 0 0 0
30 69 1 0 0 0 0
31 70 1 0 0 0 0
31 71 1 0 0 0 0
31 72 1 0 0 0 0
34 73 1 0 0 0 0
34 74 1 0 0 0 0
34 75 1 0 0 0 0
35 76 1 0 0 0 0
35 77 1 0 0 0 0
35 78 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6aR,6bS,8aS,12aR,14aR,14bR)-3-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid
4.2 InChl
InChI=1S/C30H46O5/c1-25(2)13-15-30(24(34)35)16-14-27(4)18(19(30)17-25)7-8-20-26(3)11-10-22(31)29(6,23(32)33)21(26)9-12-28(20,27)5/h7,19-22,31H,8-17H2,1-6H3,(H,32,33)(H,34,35)/t19-,20-,21?,22?,26-,27-,28-,29?,30+/m1/s1
4.3 InChlKey
PAIBKVQNJKUVCE-QPHRCCSXSA-N
4.4 Canonical SMILES
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C(=O)O)O)C)C)C2C1)C)C(=O)O)C
4.5 lsomeric SMILES
C[C@]12CCC(C(C1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C(=O)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
