3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 31 0 0 0 0 0 0 0999 V2000
-2.2816 0.0687 0.1327 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4267 -2.0768 0.0687 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6113 0.7145 0.1903 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6083 -0.4416 0.1458 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4753 1.6179 -1.0373 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0372 0.1787 0.2995 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2862 -0.8644 0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4994 -0.2564 0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0102 -0.1494 0.0871 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1514 -0.8513 0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6735 1.0456 0.4581 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5666 -1.0104 -0.4437 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9493 1.6089 0.4374 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8424 -0.4469 -0.4643 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0337 0.8628 -0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3966 1.3284 1.0743 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7375 -1.0762 1.0312 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7731 -1.0523 -0.7507 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1989 2.4391 -0.9960 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6510 1.0587 -1.9626 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4759 2.0615 -1.0938 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7580 1.0008 0.3633 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1535 -0.4370 1.1977 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2997 -0.4351 -0.5689 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0265 0.9336 0.0988 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1225 -1.9380 0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8636 1.6555 0.8453 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4334 -2.0313 -0.7915 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1000 2.6269 0.7850 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6870 -1.0277 -0.8233 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0274 1.3010 -0.0388 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 7 1 0 0 0 0
2 7 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 16 1 0 0 0 0
4 17 1 0 0 0 0
4 18 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 2 0 0 0 0
8 12 1 0 0 0 0
9 10 2 0 0 0 0
9 25 1 0 0 0 0
10 26 1 0 0 0 0
11 13 1 0 0 0 0
11 27 1 0 0 0 0
12 14 2 0 0 0 0
12 28 1 0 0 0 0
13 15 2 0 0 0 0
13 29 1 0 0 0 0
14 15 1 0 0 0 0
14 30 1 0 0 0 0
15 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-methylpropyl (E)-3-phenylprop-2-enoate
4.2 InChl
InChI=1S/C13H16O2/c1-11(2)10-15-13(14)9-8-12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3/b9-8+
4.3 InChlKey
IQZUZPKOFSOVET-CMDGGOBGSA-N
4.4 Canonical SMILES
CC(C)COC(=O)C=CC1=CC=CC=C1
4.5 lsomeric SMILES
CC(C)COC(=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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 安息香 |
Benzoin |
Benzoinum |
7. 相关靶点
8. 相关疾病
