3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 0 0 0 0 0 0999 V2000
6.5885 -1.8970 -0.9185 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5768 2.5749 0.4106 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9456 1.5119 -0.6900 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8648 -1.9715 0.9059 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4339 0.1576 0.5251 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1573 -0.1087 0.7534 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1545 0.1911 0.4781 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8121 -0.2319 0.0813 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0603 0.2883 -0.3361 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6936 0.6165 0.1214 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7193 -1.5849 0.4464 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1534 1.6414 -0.7009 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8040 1.9581 -0.2451 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1791 -0.5599 -0.3761 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0317 2.4697 -0.6551 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8411 -2.4131 0.4003 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0687 -1.9016 -0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5003 -0.4063 0.2873 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1676 0.6111 0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8715 0.9064 0.4922 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3834 -1.3568 -0.1808 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6972 -0.9775 -0.4566 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1853 1.2855 0.2166 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1009 -0.8104 0.5815 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0981 0.3436 -0.2577 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1120 -3.2298 -1.0977 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9342 2.8934 0.1085 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7895 -2.0461 0.7648 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1033 2.0631 -1.0226 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9694 2.6495 -0.1877 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1485 -0.1815 -0.6938 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1198 3.5164 -0.9314 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4091 -0.7127 1.0455 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7561 -3.4585 0.6827 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9415 -2.5471 -0.0464 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1954 1.6568 0.8893 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0203 -2.3678 -0.3251 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1323 0.5760 -0.4900 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3395 -0.8326 1.4402 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3415 1.1386 0.1685 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9526 -3.8260 -1.4678 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3271 -3.2778 -1.8601 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7980 -3.6767 -0.1482 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1549 2.7487 -0.9545 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6295 2.3475 0.7553 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0708 3.9589 0.3206 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 26 1 0 0 0 0
2 23 1 0 0 0 0
2 27 1 0 0 0 0
3 19 2 0 0 0 0
4 24 2 0 0 0 0
5 10 1 0 0 0 0
5 19 1 0 0 0 0
5 33 1 0 0 0 0
6 7 1 0 0 0 0
6 19 1 0 0 0 0
6 39 1 0 0 0 0
7 24 1 0 0 0 0
7 40 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 2 0 0 0 0
9 12 1 0 0 0 0
9 14 2 0 0 0 0
10 13 2 0 0 0 0
11 16 1 0 0 0 0
11 28 1 0 0 0 0
12 15 2 0 0 0 0
12 29 1 0 0 0 0
13 15 1 0 0 0 0
13 30 1 0 0 0 0
14 17 1 0 0 0 0
14 31 1 0 0 0 0
15 32 1 0 0 0 0
16 17 2 0 0 0 0
16 34 1 0 0 0 0
17 35 1 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
18 24 1 0 0 0 0
20 23 1 0 0 0 0
20 36 1 0 0 0 0
21 22 2 0 0 0 0
21 37 1 0 0 0 0
22 25 1 0 0 0 0
23 25 2 0 0 0 0
25 38 1 0 0 0 0
26 41 1 0 0 0 0
26 42 1 0 0 0 0
26 43 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[(3,5-dimethoxybenzoyl)amino]-3-naphthalen-1-ylurea
4.2 InChl
InChI=1S/C20H19N3O4/c1-26-15-10-14(11-16(12-15)27-2)19(24)22-23-20(25)21-18-9-5-7-13-6-3-4-8-17(13)18/h3-12H,1-2H3,(H,22,24)(H2,21,23,25)
4.3 InChlKey
KPTMSQHTGZMEFU-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1)C(=O)NNC(=O)NC2=CC=CC3=CC=CC=C32)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
