3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 36 0 0 0 0 0 0 0999 V2000
2.8685 1.6253 1.1204 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0225 0.7859 -1.5857 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0487 -0.5502 0.8910 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2977 -0.4981 0.2457 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0908 -0.3707 0.1987 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6613 -0.2782 -0.3236 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8676 -0.1197 0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2457 0.0667 -0.6179 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6876 0.3970 -0.8012 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8823 -1.0128 1.1510 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3983 0.5176 0.5290 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0760 0.5224 -0.8491 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2706 -0.8874 1.1031 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1936 -1.4012 -0.9248 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7250 0.1767 0.7920 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5202 -1.7422 -0.6617 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3151 0.0123 0.0539 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2859 -0.9531 0.1967 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9738 0.8513 -1.0358 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9939 2.8585 0.4155 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6574 -1.0776 1.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1439 0.9239 -1.5725 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4305 -1.6145 1.9357 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5003 1.1291 -1.6433 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8659 -1.3970 1.8561 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6027 -2.0195 -1.5941 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3276 0.7859 1.4602 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9571 -2.6219 -1.1252 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3189 -1.2187 0.4016 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7469 0.4367 -2.0214 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6495 1.8924 -0.9596 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0598 0.8252 -0.9001 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5610 2.7885 -0.5866 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0468 3.1498 0.3472 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4551 3.6281 0.9748 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 20 1 0 0 0 0
2 8 2 0 0 0 0
3 17 2 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 21 1 0 0 0 0
5 9 2 0 0 0 0
5 10 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 14 2 0 0 0 0
7 12 2 0 0 0 0
7 13 1 0 0 0 0
7 17 1 0 0 0 0
9 12 1 0 0 0 0
9 22 1 0 0 0 0
10 13 2 0 0 0 0
10 23 1 0 0 0 0
11 15 2 0 0 0 0
12 24 1 0 0 0 0
13 25 1 0 0 0 0
14 16 1 0 0 0 0
14 26 1 0 0 0 0
15 18 1 0 0 0 0
15 27 1 0 0 0 0
16 18 2 0 0 0 0
16 28 1 0 0 0 0
17 19 1 0 0 0 0
18 29 1 0 0 0 0
19 30 1 0 0 0 0
19 31 1 0 0 0 0
19 32 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(4-acetylphenyl)-2-methoxybenzamide
4.2 InChl
InChI=1S/C16H15NO3/c1-11(18)12-7-9-13(10-8-12)17-16(19)14-5-3-4-6-15(14)20-2/h3-10H,1-2H3,(H,17,19)
4.3 InChlKey
TXEPIWDWJWVHPA-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)C1=CC=C(C=C1)NC(=O)C2=CC=CC=C2OC
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
