3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 53 0 1 0 0 0 0 0999 V2000
-1.4748 -0.5180 -2.5272 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5280 1.6267 -1.7570 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7630 -0.1661 -0.3009 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7203 0.0919 0.9192 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0932 -0.6701 0.8652 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6332 0.5006 -0.0105 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6128 -1.6895 -0.5247 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8427 1.5980 1.2501 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8290 -2.1704 0.5875 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9481 -2.4223 -0.6281 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4753 2.2473 1.4695 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4490 1.9828 0.3089 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0767 -0.1088 -0.1808 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8061 -0.5853 2.2377 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2927 0.4399 -1.5857 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6980 0.2100 -1.0831 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0166 3.0037 -0.3536 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0745 0.3762 -0.5219 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8619 -0.5700 0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4499 -2.0102 0.1916 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1849 -0.1840 0.5199 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0947 -0.9824 1.0928 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1961 -0.3450 1.7861 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9963 0.0385 0.9219 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0625 -2.1127 0.3272 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0232 -1.9513 -1.4095 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4186 1.7376 2.1711 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3875 2.1361 0.4685 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7775 -2.7081 0.4606 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3410 -2.6210 1.4629 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5112 -2.2057 -1.5379 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7393 -3.4990 -0.6796 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0191 1.8458 2.3833 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6149 3.3217 1.6392 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0405 -0.6294 -0.1204 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7299 -0.2291 -1.2073 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2802 0.9538 -0.0153 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6848 -1.2407 2.2658 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1584 0.4284 2.4538 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1407 -0.8934 3.0519 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6179 -0.7995 -1.4870 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5787 0.8480 -1.9667 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6712 2.8780 -1.2056 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8232 4.0304 -0.0570 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4644 1.3915 -0.5882 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8203 -0.1456 -3.3663 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4978 -2.3091 1.2448 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4278 -2.2101 -0.1360 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1080 -2.6649 -0.3900 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4581 0.8640 0.4054 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0468 -0.5731 1.4157 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9321 -2.0414 1.2558 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 46 1 0 0 0 0
2 15 2 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 15 1 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 23 1 0 0 0 0
5 9 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
6 12 1 0 0 0 0
6 16 1 0 0 0 0
6 24 1 0 0 0 0
7 10 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 11 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 10 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 12 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 17 2 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
16 18 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 19 2 0 0 0 0
18 45 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 22 2 0 0 0 0
21 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4S,4aR,8aS)-8,8-dimethyl-3-methylidene-4-[(2E)-3-methylpenta-2,4-dienyl]-2,4,5,6,7,8a-hexahydro-1H-naphthalene-4a-carboxylic acid
4.2 InChl
InChI=1S/C20H30O2/c1-6-14(2)8-10-16-15(3)9-11-17-19(4,5)12-7-13-20(16,17)18(21)22/h6,8,16-17H,1,3,7,9-13H2,2,4-5H3,(H,21,22)/b14-8+/t16-,17-,20-/m0/s1
4.3 InChlKey
VLQWZUQLAWRAFU-PZFAHHJVSA-N
4.4 Canonical SMILES
CC(=CCC1C(=C)CCC2C1(CCCC2(C)C)C(=O)O)C=C
4.5 lsomeric SMILES
C/C(=C\C[C@H]1C(=C)CC[C@@H]2[C@@]1(CCCC2(C)C)C(=O)O)/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
