3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 55 0 1 0 0 0 0 0999 V2000
0.2281 0.1232 -2.6252 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1825 -1.1664 -1.5591 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2525 -1.4315 0.5338 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1913 1.5292 -0.9331 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7956 -2.7849 0.3137 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2895 -2.8854 0.4233 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5177 -3.7430 1.2590 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2927 1.4217 0.1364 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1673 1.0647 -0.6241 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5856 1.1760 -0.3837 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2968 0.6631 -0.0776 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9303 -0.6993 -0.4417 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3772 -2.0793 1.3296 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3886 -3.7808 -0.3853 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4409 1.7336 -0.3234 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3144 0.4739 -1.8793 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7151 0.5800 -1.6487 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1629 2.0173 1.4016 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1915 1.2965 -0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7110 1.5331 0.3768 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5859 0.2317 -2.3906 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5328 0.8876 0.5285 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7655 -2.1715 1.4304 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7767 -3.8732 -0.2846 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2920 2.3661 2.1433 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8129 3.0274 0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5636 2.1245 1.6319 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4652 -3.0684 0.6233 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9088 2.1822 0.8870 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0489 3.2521 0.6394 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0729 -3.0711 -0.7084 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1070 -1.0041 1.4441 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2972 -3.5107 2.3074 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6033 -3.6746 1.1274 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2175 -4.7806 1.0772 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1340 -1.3860 1.9888 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1381 -4.4131 -1.0942 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6993 0.3809 -2.0679 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2009 2.2472 1.8482 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3625 1.2660 0.9552 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7146 1.3534 -0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7073 -0.2293 -3.3671 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2119 0.0622 0.7267 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3016 -1.5477 2.1397 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3217 -4.5715 -0.9131 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1787 2.8298 3.1189 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1501 3.8676 -0.1561 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4422 2.3968 2.2095 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5460 -3.1397 0.7015 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8712 2.3572 1.3590 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3417 4.2600 0.9185 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5718 0.0978 -2.0777 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 52 1 0 0 0 0
2 12 2 0 0 0 0
3 5 1 0 0 0 0
3 12 1 0 0 0 0
3 32 1 0 0 0 0
4 15 1 0 0 0 0
4 19 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 31 1 0 0 0 0
6 13 2 0 0 0 0
6 14 1 0 0 0 0
7 33 1 0 0 0 0
7 34 1 0 0 0 0
7 35 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 18 2 0 0 0 0
9 16 2 0 0 0 0
9 19 1 0 0 0 0
10 17 1 0 0 0 0
10 20 2 0 0 0 0
11 12 1 0 0 0 0
11 15 1 0 0 0 0
11 22 2 0 0 0 0
13 23 1 0 0 0 0
13 36 1 0 0 0 0
14 24 2 0 0 0 0
14 37 1 0 0 0 0
15 26 2 0 0 0 0
16 21 1 0 0 0 0
17 21 2 0 0 0 0
17 38 1 0 0 0 0
18 25 1 0 0 0 0
18 39 1 0 0 0 0
19 40 1 0 0 0 0
20 27 1 0 0 0 0
20 41 1 0 0 0 0
21 42 1 0 0 0 0
22 29 1 0 0 0 0
22 43 1 0 0 0 0
23 28 2 0 0 0 0
23 44 1 0 0 0 0
24 28 1 0 0 0 0
24 45 1 0 0 0 0
25 27 2 0 0 0 0
25 46 1 0 0 0 0
26 30 1 0 0 0 0
26 47 1 0 0 0 0
27 48 1 0 0 0 0
28 49 1 0 0 0 0
29 30 2 0 0 0 0
29 50 1 0 0 0 0
30 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(2-hydroxynaphthalen-1-yl)methylideneamino]-N-(1-phenylethyl)benzamide
4.2 InChl
InChI=1S/C26H22N2O2/c1-18(19-9-3-2-4-10-19)28-26(30)22-13-7-8-14-24(22)27-17-23-21-12-6-5-11-20(21)15-16-25(23)29/h2-18,29H,1H3,(H,28,30)
4.3 InChlKey
UXJFDYIHRJGPFS-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C1=CC=CC=C1)NC(=O)C2=CC=CC=C2N=CC3=C(C=CC4=CC=CC=C43)O
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
