3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 37 0 0 0 0 0 0 0999 V2000
6.6807 0.3214 0.1182 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8417 1.5925 -0.6398 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1660 -0.4473 0.3241 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3540 -0.4648 -0.5148 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7865 -0.4511 0.1152 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0353 -0.4602 -0.3037 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5402 0.1339 0.3430 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1769 0.6202 -0.5378 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0172 -1.5270 0.5580 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7979 0.6156 -0.7477 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6382 -1.5315 0.3481 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2693 0.7181 1.3787 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2028 -0.3875 -0.7683 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0896 0.0678 0.4221 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3231 0.2596 0.1919 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6606 0.7809 1.3032 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5942 -0.3246 -0.8438 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0713 0.5400 -0.0532 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4771 0.1745 0.3528 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2936 -0.2306 -1.0461 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6994 1.4893 -0.9108 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4790 -2.3688 1.0679 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3297 1.4535 -1.2576 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0463 -2.3740 0.6958 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7675 1.1287 2.2511 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6600 -0.8482 -1.5895 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6190 0.4955 1.3277 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2232 1.2372 2.1131 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0447 -0.7484 -1.7349 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5394 -1.2619 0.8067 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7748 -0.7565 -0.1380 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1670 0.9687 0.0542 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5300 0.0494 1.4380 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9941 0.3072 -1.9519 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1124 -1.3080 -1.1238 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3747 -0.0956 -0.9370 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 20 1 0 0 0 0
2 18 2 0 0 0 0
3 5 1 0 0 0 0
3 18 1 0 0 0 0
3 30 1 0 0 0 0
4 6 1 0 0 0 0
4 14 2 0 0 0 0
5 8 2 0 0 0 0
5 9 1 0 0 0 0
6 10 2 0 0 0 0
6 11 1 0 0 0 0
7 12 2 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
8 10 1 0 0 0 0
8 21 1 0 0 0 0
9 11 2 0 0 0 0
9 22 1 0 0 0 0
10 23 1 0 0 0 0
11 24 1 0 0 0 0
12 16 1 0 0 0 0
12 25 1 0 0 0 0
13 17 2 0 0 0 0
13 26 1 0 0 0 0
14 27 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 28 1 0 0 0 0
17 29 1 0 0 0 0
18 19 1 0 0 0 0
19 31 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[4-[(4-methoxyphenyl)methylideneamino]phenyl]acetamide
4.2 InChl
InChI=1S/C16H16N2O2/c1-12(19)18-15-7-5-14(6-8-15)17-11-13-3-9-16(20-2)10-4-13/h3-11H,1-2H3,(H,18,19)
4.3 InChlKey
WETLYFZXYMPDDP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)NC1=CC=C(C=C1)N=CC2=CC=C(C=C2)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
