3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 44 0 0 0 0 0 0 0999 V2000
-3.0569 1.9305 -0.5197 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5307 0.3262 0.6915 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2151 1.7776 0.0817 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0073 1.8756 -0.8293 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3930 -5.0852 -1.2841 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8497 0.1310 0.3708 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7746 -0.4516 1.6490 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0722 1.3787 -0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1232 1.1101 -0.5803 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1380 -1.4667 1.0067 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7979 -0.7900 0.8171 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8236 2.8850 -0.6525 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4140 1.1901 -1.1295 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0776 -0.6959 0.2601 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5068 -1.4418 1.2744 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3866 -2.4302 0.1453 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3823 0.2757 -0.6962 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2764 3.0189 -0.2896 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3508 -2.3803 0.6809 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4575 -3.3686 -0.4483 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8262 -3.3437 -0.1806 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0217 4.0432 0.2464 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3451 3.5527 0.3526 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3141 2.2635 -0.1261 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6909 -4.3047 -0.7894 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2207 0.2505 2.2837 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4691 -0.9683 2.3207 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8353 1.3021 0.7315 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5696 -1.5487 1.5567 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2974 3.8172 -0.4176 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7410 2.7083 -1.7310 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6606 1.9414 -1.8729 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8490 -1.3933 0.5774 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9296 -0.6966 1.9430 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4496 -2.4758 -0.0701 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3859 0.3237 -1.1110 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4156 -2.3474 0.8989 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0334 -4.1148 -1.1161 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6589 5.0217 0.5265 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2128 4.0734 0.7309 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0609 1.4925 -0.2467 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 24 1 0 0 0 0
2 6 1 0 0 0 0
2 7 1 0 0 0 0
2 8 1 0 0 0 0
3 8 1 0 0 0 0
3 12 1 0 0 0 0
3 28 1 0 0 0 0
4 8 2 0 0 0 0
4 9 1 0 0 0 0
5 25 3 0 0 0 0
6 9 1 0 0 0 0
6 11 2 0 0 0 0
7 10 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
9 13 2 0 0 0 0
10 15 2 0 0 0 0
10 16 1 0 0 0 0
11 14 1 0 0 0 0
11 29 1 0 0 0 0
12 18 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 17 1 0 0 0 0
13 32 1 0 0 0 0
14 17 2 0 0 0 0
14 33 1 0 0 0 0
15 19 1 0 0 0 0
15 34 1 0 0 0 0
16 20 2 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
18 22 2 0 0 0 0
19 21 2 0 0 0 0
19 37 1 0 0 0 0
20 21 1 0 0 0 0
20 38 1 0 0 0 0
21 25 1 0 0 0 0
22 23 1 0 0 0 0
22 39 1 0 0 0 0
23 24 2 0 0 0 0
23 40 1 0 0 0 0
24 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[[2-(furan-2-ylmethylamino)benzimidazol-1-yl]methyl]benzonitrile
4.2 InChl
InChI=1S/C20H16N4O/c21-12-15-7-9-16(10-8-15)14-24-19-6-2-1-5-18(19)23-20(24)22-13-17-4-3-11-25-17/h1-11H,13-14H2,(H,22,23)
4.3 InChlKey
JXKUKKAHMTYMMI-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)N=C(N2CC3=CC=C(C=C3)C#N)NCC4=CC=CO4
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
