3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 50 0 0 0 0 0 0 0999 V2000
-0.2719 0.7817 0.5048 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0797 -0.5069 -1.4056 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2836 0.0934 0.6874 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0024 0.4204 0.8519 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9722 -0.8448 -0.9094 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.7657 -1.4660 0.2928 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.5205 0.4856 -0.9690 N 0 0 0 0 0 0 0 0 0 0 0 0
9.2720 -0.5417 -0.1297 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3957 -1.1837 -1.2127 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7702 -0.3361 0.5448 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3715 0.6693 -0.2494 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0359 -0.1232 0.1841 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6314 0.3404 0.5308 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3882 -0.2838 0.7886 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7537 0.6170 -0.4934 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6101 0.7452 0.2572 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5729 1.6973 -0.7763 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5688 -1.3641 1.0715 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5318 -0.4118 0.0382 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2013 1.7337 -0.5237 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9404 -1.4004 0.8191 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9489 0.1844 -0.0972 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1347 -0.7813 -0.1332 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7721 1.3833 0.8771 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7787 -0.8600 -0.4507 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4162 1.3043 0.5598 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5054 0.0996 -0.4341 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9618 -0.4515 -0.2239 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8334 -1.2942 0.4315 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9678 0.1869 -0.5559 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6573 -0.8028 -2.2056 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5168 -2.2722 -1.2207 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5013 0.6269 1.5199 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2169 1.0898 1.5857 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9112 -1.0493 1.3983 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2049 1.3957 -1.1055 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0131 2.4808 -1.3895 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1271 -2.1472 1.6845 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6006 2.5381 -0.9397 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4979 -2.2216 1.2560 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7546 -1.6367 -0.3798 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1475 2.2645 1.3912 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4005 -1.7441 -0.9555 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7698 2.1345 0.8280 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7615 -1.4772 0.0974 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4201 -2.2212 0.8716 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5244 0.2856 -1.0389 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 27 1 0 0 0 0
2 27 2 0 0 0 0
3 8 1 0 0 0 0
3 12 1 0 0 0 0
3 33 1 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
4 34 1 0 0 0 0
5 9 1 0 0 0 0
5 12 2 0 0 0 0
6 28 1 0 0 0 0
6 45 1 0 0 0 0
6 46 1 0 0 0 0
7 28 2 0 0 0 0
7 47 1 0 0 0 0
8 9 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 11 2 0 0 0 0
10 14 1 0 0 0 0
10 18 1 0 0 0 0
11 15 1 0 0 0 0
11 17 1 0 0 0 0
13 23 2 0 0 0 0
13 24 1 0 0 0 0
14 16 2 0 0 0 0
14 35 1 0 0 0 0
15 19 2 0 0 0 0
15 36 1 0 0 0 0
16 20 1 0 0 0 0
17 20 2 0 0 0 0
17 37 1 0 0 0 0
18 21 2 0 0 0 0
18 38 1 0 0 0 0
19 21 1 0 0 0 0
19 28 1 0 0 0 0
20 39 1 0 0 0 0
21 40 1 0 0 0 0
22 25 2 0 0 0 0
22 26 1 0 0 0 0
22 27 1 0 0 0 0
23 25 1 0 0 0 0
23 41 1 0 0 0 0
24 26 2 0 0 0 0
24 42 1 0 0 0 0
25 43 1 0 0 0 0
26 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6-carbamimidoylnaphthalen-2-yl) 4-(4,5-dihydro-1H-imidazol-2-ylamino)benzoate
4.2 InChl
InChI=1S/C21H19N5O2/c22-19(23)16-2-1-15-12-18(8-5-14(15)11-16)28-20(27)13-3-6-17(7-4-13)26-21-24-9-10-25-21/h1-8,11-12H,9-10H2,(H3,22,23)(H2,24,25,26)
4.3 InChlKey
QMRJOIUGPCVZPH-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN=C(N1)NC2=CC=C(C=C2)C(=O)OC3=CC4=C(C=C3)C=C(C=C4)C(=N)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
