3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 37 0 0 0 0 0 0 0999 V2000
0.7859 -0.0076 -2.0877 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4482 -1.3968 -0.3532 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9710 0.5552 -0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4491 -0.5203 0.5399 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8454 -0.5987 -0.5105 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6667 0.5004 -0.7639 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8317 -1.5169 -0.7536 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6090 -1.6189 0.7846 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3159 -1.6565 0.2620 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5024 -0.6403 -1.0550 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6597 -0.4335 -0.1202 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8113 1.6536 -0.4908 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7534 -0.4658 1.0578 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1042 1.6910 0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5744 0.6334 0.8049 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8244 0.7775 -0.7801 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2496 -0.6564 1.1174 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5924 1.7828 -0.1926 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0175 0.3490 1.7049 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1888 1.5687 1.0499 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2956 1.3293 -1.3648 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9055 -1.4718 -1.8463 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1837 -2.5078 -0.4456 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9587 -2.4596 1.3803 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7222 -2.5447 0.4570 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1967 -1.8357 0.5262 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4651 2.4916 -1.0921 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1418 -1.2812 1.6645 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7440 2.5464 -0.1647 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5811 0.6633 1.2116 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3695 0.9560 -1.7500 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1210 -1.6018 1.6369 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7268 2.7320 -0.7030 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4816 0.1826 2.6726 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7868 2.3514 1.5073 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 7 1 0 0 0 0
2 10 1 0 0 0 0
2 26 1 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 12 2 0 0 0 0
4 8 1 0 0 0 0
4 13 2 0 0 0 0
5 6 2 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
6 21 1 0 0 0 0
7 11 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 9 2 0 0 0 0
8 24 1 0 0 0 0
9 25 1 0 0 0 0
11 16 2 0 0 0 0
11 17 1 0 0 0 0
12 14 1 0 0 0 0
12 27 1 0 0 0 0
13 15 1 0 0 0 0
13 28 1 0 0 0 0
14 15 2 0 0 0 0
14 29 1 0 0 0 0
15 30 1 0 0 0 0
16 18 1 0 0 0 0
16 31 1 0 0 0 0
17 19 2 0 0 0 0
17 32 1 0 0 0 0
18 20 2 0 0 0 0
18 33 1 0 0 0 0
19 20 1 0 0 0 0
19 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-benzylnaphthalene-2-carboxamide
4.2 InChl
InChI=1S/C18H15NO/c20-18(19-13-14-6-2-1-3-7-14)17-11-10-15-8-4-5-9-16(15)12-17/h1-12H,13H2,(H,19,20)
4.3 InChlKey
DKPOPWSPIGABJL-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)CNC(=O)C2=CC3=CC=CC=C3C=C2
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
