3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
29 29 0 0 0 0 0 0 0999 V2000
1.3334 -1.9616 -0.4557 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2923 0.3505 0.7529 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6086 1.2984 -1.3641 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7518 -0.0327 -0.1053 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4856 -0.9435 -0.1385 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9669 0.2167 0.4681 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8737 -1.0682 -0.4252 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2705 1.1275 0.5014 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0888 1.2522 0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1692 -0.1626 -0.4041 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1679 0.5496 0.1657 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0447 0.9292 -0.2818 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5428 -2.9637 0.5374 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6143 0.3754 -0.1665 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4842 1.0328 0.1272 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2377 -1.9778 -0.8980 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9129 1.9670 0.7502 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4580 2.1601 1.2576 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4300 -0.9133 -1.1473 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9639 1.2915 0.9318 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6020 -3.4700 0.7756 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9737 -2.5249 1.4428 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2450 -3.7005 0.1378 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1700 0.0833 0.7298 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0277 1.3187 -0.5362 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7738 -0.3904 -0.9320 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5711 1.6650 1.0142 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0601 1.4871 -0.6839 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8840 0.0350 0.3239 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 13 1 0 0 0 0
2 6 1 0 0 0 0
2 12 1 0 0 0 0
3 12 2 0 0 0 0
4 7 2 0 0 0 0
4 8 1 0 0 0 0
4 10 1 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
6 9 1 0 0 0 0
7 16 1 0 0 0 0
8 9 2 0 0 0 0
8 17 1 0 0 0 0
9 18 1 0 0 0 0
10 11 2 0 0 0 0
10 19 1 0 0 0 0
11 14 1 0 0 0 0
11 20 1 0 0 0 0
12 15 1 0 0 0 0
13 21 1 0 0 0 0
13 22 1 0 0 0 0
13 23 1 0 0 0 0
14 24 1 0 0 0 0
14 25 1 0 0 0 0
14 26 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[2-methoxy-4-[(E)-prop-1-enyl]phenyl] acetate
4.2 InChl
InChI=1S/C12H14O3/c1-4-5-10-6-7-11(15-9(2)13)12(8-10)14-3/h4-8H,1-3H3/b5-4+
4.3 InChlKey
IUSBVFZKQJGVEP-SNAWJCMRSA-N
4.4 Canonical SMILES
CC=CC1=CC(=C(C=C1)OC(=O)C)OC
4.5 lsomeric SMILES
C/C=C/C1=CC(=C(C=C1)OC(=O)C)OC
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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 丁香 |
Clove |
Flos Caryophylli |
7. 相关靶点
8. 相关疾病
