3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 34 0 0 0 0 0 0 0999 V2000
1.8026 3.8562 1.2872 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4248 -0.7436 -0.8209 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4117 -2.3916 0.4266 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8160 1.0603 -1.2091 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1194 0.0261 0.1284 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3984 1.9014 -0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4670 -0.4903 0.2326 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0992 1.4034 0.0938 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9617 -0.8532 0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2608 -0.3552 -0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4792 1.0220 -0.0701 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6324 3.3739 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5340 0.2278 -0.3071 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6986 -1.7076 0.8730 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8325 -0.2712 -0.2062 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3883 -1.2718 -0.1009 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9972 -2.2067 0.9738 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0643 -1.4885 0.4343 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9265 0.4633 -0.7594 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5964 -1.5548 -0.9585 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7169 2.1168 0.1768 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8202 -1.9312 0.0533 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4865 1.4272 -0.1319 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5279 3.6235 -0.6188 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7920 3.9034 -0.5019 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3825 1.1637 -0.8403 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9045 -2.2867 1.3363 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1789 -3.1509 1.4789 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0711 -1.8899 0.5224 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0731 3.5145 1.8319 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3514 -2.4858 -1.4782 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0282 -1.7631 0.0250 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3265 -1.0003 -1.5537 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 30 1 0 0 0 0
2 16 1 0 0 0 0
2 20 1 0 0 0 0
3 16 2 0 0 0 0
4 19 3 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 9 2 0 0 0 0
6 8 2 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
7 13 1 0 0 0 0
7 14 2 0 0 0 0
8 21 1 0 0 0 0
9 10 1 0 0 0 0
9 22 1 0 0 0 0
10 11 2 0 0 0 0
10 16 1 0 0 0 0
11 23 1 0 0 0 0
12 24 1 0 0 0 0
12 25 1 0 0 0 0
13 15 2 0 0 0 0
13 26 1 0 0 0 0
14 17 1 0 0 0 0
14 27 1 0 0 0 0
15 18 1 0 0 0 0
15 19 1 0 0 0 0
17 18 2 0 0 0 0
17 28 1 0 0 0 0
18 29 1 0 0 0 0
20 31 1 0 0 0 0
20 32 1 0 0 0 0
20 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 3-(3-cyanophenyl)-5-(hydroxymethyl)benzoate
4.2 InChl
InChI=1S/C16H13NO3/c1-20-16(19)15-7-12(10-18)6-14(8-15)13-4-2-3-11(5-13)9-17/h2-8,18H,10H2,1H3
4.3 InChlKey
HBXPSWJWZGRZCS-UHFFFAOYSA-N
4.4 Canonical SMILES
COC(=O)C1=CC(=CC(=C1)C2=CC=CC(=C2)C#N)CO
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
