3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 32 0 0 0 0 0 0 0999 V2000
-1.0434 2.2569 0.7731 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9448 2.0332 -1.5158 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8118 -0.8554 0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6232 -0.6704 0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6839 0.2155 -0.1612 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3309 -0.7958 -1.1649 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2988 -0.3675 1.2126 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3901 -0.3152 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3248 -2.1347 0.2681 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7144 -0.6182 -1.1781 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6823 -0.1898 1.1993 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0632 0.0081 -0.1429 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7040 -2.3421 0.2865 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5733 -1.2708 0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8693 -0.1252 -0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1930 1.5684 -0.3980 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5667 3.6031 0.6716 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8195 -1.0305 -2.0955 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7620 -0.2651 2.1529 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6631 -2.9826 0.4303 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2545 -0.7164 -2.1160 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1971 0.0481 2.1264 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7512 0.8346 -0.3016 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1013 -3.3378 0.4609 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6471 -1.4324 0.0955 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3155 -0.4261 0.9438 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3387 -0.7350 -0.7896 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1110 0.9263 -0.1943 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2642 4.2071 0.0838 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4305 3.6160 0.2218 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5037 4.0189 1.6805 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 17 1 0 0 0 0
2 16 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 9 2 0 0 0 0
4 6 2 0 0 0 0
4 7 1 0 0 0 0
5 12 2 0 0 0 0
5 16 1 0 0 0 0
6 10 1 0 0 0 0
6 18 1 0 0 0 0
7 11 2 0 0 0 0
7 19 1 0 0 0 0
8 10 2 0 0 0 0
8 11 1 0 0 0 0
8 15 1 0 0 0 0
9 13 1 0 0 0 0
9 20 1 0 0 0 0
10 21 1 0 0 0 0
11 22 1 0 0 0 0
12 14 1 0 0 0 0
12 23 1 0 0 0 0
13 14 2 0 0 0 0
13 24 1 0 0 0 0
14 25 1 0 0 0 0
15 26 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
17 29 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 2-(4-methylphenyl)benzoate
4.2 InChl
InChI=1S/C15H14O2/c1-11-7-9-12(10-8-11)13-5-3-4-6-14(13)15(16)17-2/h3-10H,1-2H3
4.3 InChlKey
IHNIAWHITVGYJJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)C2=CC=CC=C2C(=O)OC
4.5 lsomeric SMILES
-
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
