3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 35 0 0 0 0 0 0 0999 V2000
2.7922 -2.0373 -0.0295 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5518 1.3748 0.3677 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5684 -0.0741 -1.1091 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.9880 0.1192 1.0572 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0548 0.2900 -0.5390 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8035 0.2796 -1.3773 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4842 -0.8699 0.0914 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5449 0.6072 -0.5892 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7647 1.4765 -0.4117 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8898 -0.0344 -0.6632 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6454 -0.8430 0.8639 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9258 1.5033 0.3609 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3661 0.3437 0.9987 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8682 -0.7870 -1.3130 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2327 0.7583 0.4320 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1894 -0.7468 -0.8675 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5538 0.7984 0.8776 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5323 0.0458 0.2278 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7748 -2.2906 0.9372 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8856 0.0863 0.6849 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8852 1.0230 -2.1810 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7067 -0.6876 -1.8851 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4304 2.3865 -0.9019 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4073 -0.6726 -1.9162 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9947 -1.7427 1.3634 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4867 2.4273 0.4663 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2701 0.3647 1.6004 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6152 -1.4092 -2.1678 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5333 1.3677 0.9867 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9408 -1.3391 -1.3842 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8069 1.4206 1.7330 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3067 -1.3706 1.3006 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2095 -2.8335 1.7818 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0080 -2.9173 0.4740 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 19 1 0 0 0 0
2 8 2 0 0 0 0
3 8 1 0 0 0 0
3 10 1 0 0 0 0
3 24 1 0 0 0 0
4 20 3 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 9 2 0 0 0 0
6 8 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 11 2 0 0 0 0
9 12 1 0 0 0 0
9 23 1 0 0 0 0
10 14 2 0 0 0 0
10 15 1 0 0 0 0
11 13 1 0 0 0 0
11 25 1 0 0 0 0
12 13 2 0 0 0 0
12 26 1 0 0 0 0
13 27 1 0 0 0 0
14 16 1 0 0 0 0
14 28 1 0 0 0 0
15 17 2 0 0 0 0
15 29 1 0 0 0 0
16 18 2 0 0 0 0
16 30 1 0 0 0 0
17 18 1 0 0 0 0
17 31 1 0 0 0 0
18 20 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(4-cyanophenyl)-2-(2-methoxyphenyl)acetamide
4.2 InChl
InChI=1S/C16H14N2O2/c1-20-15-5-3-2-4-13(15)10-16(19)18-14-8-6-12(11-17)7-9-14/h2-9H,10H2,1H3,(H,18,19)
4.3 InChlKey
JUBKSZIAWZWHKR-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=CC=C1CC(=O)NC2=CC=C(C=C2)C#N
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
