3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 45 0 0 0 0 0 0 0999 V2000
0.2716 1.7787 -1.6406 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8954 -1.3228 0.0201 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2128 -0.8130 2.1273 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6960 0.0813 1.7142 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6104 1.0395 1.2707 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1795 1.8454 1.2130 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0143 -1.0123 0.6858 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3046 0.9190 1.5808 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8721 1.1636 0.3736 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0860 2.2170 0.4587 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8626 -1.9548 0.4705 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7692 1.1665 -1.0096 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9336 0.5388 1.0121 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2084 -2.2213 -0.6757 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9139 -0.0970 0.2501 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7495 0.5306 -1.7715 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8219 -0.1011 -1.1417 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0605 -3.1793 -0.8194 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6198 -1.5496 -1.9590 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0322 -0.7553 0.9065 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2869 1.7259 -3.0656 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4004 -0.3880 2.6624 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6090 0.6467 1.9401 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2819 2.1879 2.1500 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4978 2.7736 0.7317 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8531 -1.6065 1.0707 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3777 -0.5594 -0.2403 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0147 0.0633 2.1905 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5548 2.9572 1.1153 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3148 2.7155 -0.1285 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8392 1.8881 -0.2664 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5333 -2.4805 1.3662 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9974 0.5443 2.0973 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7436 0.4866 -2.8552 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5630 -0.5845 -1.7722 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1627 -2.6522 -1.1583 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8222 -3.6665 0.1317 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3045 -3.9619 -1.5448 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0125 -0.5400 -1.8148 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7542 -1.4357 -2.6218 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3650 -2.1562 -2.4830 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5718 2.2503 -3.4984 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3759 0.6973 -3.4314 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1844 2.2585 -3.3971 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6459 -1.7636 0.4727 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 21 1 0 0 0 0
2 20 1 0 0 0 0
2 45 1 0 0 0 0
3 20 2 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 22 1 0 0 0 0
4 23 1 0 0 0 0
5 8 2 0 0 0 0
5 10 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 11 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 28 1 0 0 0 0
9 12 2 0 0 0 0
9 13 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 14 2 0 0 0 0
11 32 1 0 0 0 0
12 16 1 0 0 0 0
13 15 2 0 0 0 0
13 33 1 0 0 0 0
14 18 1 0 0 0 0
14 19 1 0 0 0 0
15 17 1 0 0 0 0
15 20 1 0 0 0 0
16 17 2 0 0 0 0
16 34 1 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methoxybenzoic acid
4.2 InChl
InChI=1S/C18H24O3/c1-13(2)6-5-7-14(3)8-9-15-12-16(18(19)20)10-11-17(15)21-4/h6,8,10-12H,5,7,9H2,1-4H3,(H,19,20)/b14-8+
4.3 InChlKey
IHSAYXMNBDVWDA-RIYZIHGNSA-N
4.4 Canonical SMILES
CC(=CCCC(=CCC1=C(C=CC(=C1)C(=O)O)OC)C)C
4.5 lsomeric SMILES
CC(=CCC/C(=C/CC1=C(C=CC(=C1)C(=O)O)OC)/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
