3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 50 0 0 0 0 0 0 0999 V2000
-1.6895 2.5437 0.1040 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4448 -1.7718 -0.4240 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6359 0.2623 1.0498 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4115 0.9400 -1.5355 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5483 -0.1091 0.9524 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2194 -1.5992 0.7935 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7092 0.7974 0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7869 -1.9139 1.1252 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8836 1.7598 0.5319 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8736 0.5859 -1.4072 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8769 -2.5484 0.3623 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0513 2.7120 -0.2666 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1159 -3.0641 -1.0282 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4813 -2.7801 0.8779 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6922 0.6231 -0.1977 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4194 -0.5227 -0.5199 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7446 -0.6481 -0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2901 1.6437 0.5416 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2922 0.7547 -0.6382 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9865 1.6223 -0.6168 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3426 0.3725 0.6365 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6152 1.5183 0.9588 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3969 1.5888 -0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7600 -2.7672 -1.1821 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4256 0.1742 2.0062 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6083 0.0522 0.7192 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5012 -1.9293 -0.2094 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8551 -2.1663 1.4850 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4812 -1.5962 2.1219 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8069 1.8840 1.6114 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8785 0.2082 -1.6290 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7741 1.5041 -1.9909 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1503 -0.1494 -1.7721 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1703 2.6415 -1.3505 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3359 3.7346 0.0046 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4378 -2.5693 -1.7318 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9228 -4.1415 -1.0661 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1323 -2.9060 -1.3919 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2595 -3.8520 0.9034 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7509 -2.2885 0.2267 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3387 -2.3874 1.8902 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9057 -1.2867 -1.0947 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7694 2.5615 0.7982 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0006 0.1045 -1.4600 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0706 2.3226 1.5305 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6220 2.2407 0.7454 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8787 1.0619 1.5475 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9122 -3.1848 -0.6283 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4714 -2.3947 -2.1710 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4658 -3.5881 -1.3467 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 20 1 0 0 0 0
2 17 1 0 0 0 0
2 24 1 0 0 0 0
3 21 1 0 0 0 0
3 47 1 0 0 0 0
4 20 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 25 1 0 0 0 0
5 26 1 0 0 0 0
6 8 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 9 2 0 0 0 0
7 10 1 0 0 0 0
8 11 2 0 0 0 0
8 29 1 0 0 0 0
9 12 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
10 33 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 16 2 0 0 0 0
15 18 1 0 0 0 0
15 19 1 0 0 0 0
16 17 1 0 0 0 0
16 42 1 0 0 0 0
17 21 2 0 0 0 0
18 22 2 0 0 0 0
18 43 1 0 0 0 0
19 23 2 0 0 0 0
19 44 1 0 0 0 0
20 23 1 0 0 0 0
21 22 1 0 0 0 0
22 45 1 0 0 0 0
23 46 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2E)-3,7-dimethylocta-2,6-dienyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
4.2 InChl
InChI=1S/C20H26O4/c1-15(2)6-5-7-16(3)12-13-24-20(22)11-9-17-8-10-18(21)19(14-17)23-4/h6,8-12,14,21H,5,7,13H2,1-4H3/b11-9+,16-12+
4.3 InChlKey
KSRDJVKWHDQVBQ-TWGDSDBMSA-N
4.4 Canonical SMILES
CC(=CCCC(=CCOC(=O)C=CC1=CC(=C(C=C1)O)OC)C)C
4.5 lsomeric SMILES
CC(=CCC/C(=C/COC(=O)/C=C/C1=CC(=C(C=C1)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
