3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 47 0 1 0 0 0 0 0999 V2000
1.1956 1.4863 -0.3528 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2076 3.3168 -0.2176 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8276 0.5657 0.6335 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7565 -0.6186 0.2776 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5801 1.4791 -0.5816 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1177 -1.7364 -0.5594 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4434 1.3436 1.8033 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3276 2.3409 -0.4612 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9816 -2.4177 0.1510 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7168 -2.5981 -0.2749 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2918 -2.0893 -1.6273 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6269 -3.2919 0.4915 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0114 2.1120 -0.2368 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0577 1.0695 -0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3421 1.4326 -0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4718 0.4917 0.0893 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2465 -0.8307 0.4719 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7666 0.9233 -0.1991 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3157 -1.7215 0.5657 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8358 0.0324 -0.1052 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6102 -1.2900 0.2773 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8732 0.1613 0.9894 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6388 -0.2404 -0.2551 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1353 -1.0703 1.2048 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4616 0.8609 -1.4786 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4517 2.1219 -0.7534 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8402 -1.3549 -1.5441 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8866 -2.4970 -0.7468 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4194 1.7602 1.5321 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7957 2.1699 2.1120 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5824 0.6938 2.6741 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2284 2.9624 -1.3587 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3885 2.9935 0.4163 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2367 -2.8191 1.1313 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4790 -2.8482 -2.3935 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2186 -1.8671 -1.6333 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7873 -1.1579 -1.9126 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1929 -2.5991 0.7033 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9929 -3.6784 1.4484 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2347 -4.1375 -0.0825 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7317 0.0377 -0.1839 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6135 2.4857 0.0094 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2599 -1.2048 0.7266 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9610 1.9498 -0.5000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1413 -2.7500 0.8682 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8440 0.3680 -0.3298 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4429 -1.9833 0.3515 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 13 1 0 0 0 0
2 13 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 7 1 0 0 0 0
3 22 1 0 0 0 0
4 6 1 0 0 0 0
4 23 1 0 0 0 0
4 24 1 0 0 0 0
5 8 1 0 0 0 0
5 25 1 0 0 0 0
5 26 1 0 0 0 0
6 9 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 10 2 0 0 0 0
9 34 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
14 41 1 0 0 0 0
15 16 1 0 0 0 0
15 42 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
17 43 1 0 0 0 0
18 20 2 0 0 0 0
18 44 1 0 0 0 0
19 21 2 0 0 0 0
19 45 1 0 0 0 0
20 21 1 0 0 0 0
20 46 1 0 0 0 0
21 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,7-dimethyloct-6-enyl (E)-3-phenylprop-2-enoate
4.2 InChl
InChI=1S/C19H26O2/c1-16(2)8-7-9-17(3)14-15-21-19(20)13-12-18-10-5-4-6-11-18/h4-6,8,10-13,17H,7,9,14-15H2,1-3H3/b13-12+
4.3 InChlKey
KMXKQELDKDGFRN-OUKQBFOZSA-N
4.4 Canonical SMILES
CC(CCC=C(C)C)CCOC(=O)C=CC1=CC=CC=C1
4.5 lsomeric SMILES
CC(CCC=C(C)C)CCOC(=O)/C=C/C1=CC=CC=C1
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
