3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 43 0 0 0 0 0 0 0999 V2000
3.5262 0.1805 0.0246 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0762 -0.2564 0.9664 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1800 -0.5803 1.5425 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1300 -2.1428 0.2692 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0574 -0.9267 0.2819 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2288 1.0319 1.6073 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0554 -1.0227 0.9312 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4420 -2.1009 -0.1434 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8944 2.1568 0.6653 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3895 -0.6164 0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4490 -1.3043 1.5768 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1846 -3.0321 -0.8888 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1139 -1.5546 -0.7361 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5239 -2.7415 -1.1769 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8952 2.7103 -0.1219 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4102 2.6267 0.5964 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2243 -1.0985 0.3041 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5854 3.7532 -0.9948 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7198 3.6697 -0.2765 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6826 -1.9648 -0.6270 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2781 4.2329 -1.0721 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3373 -1.1584 -1.5883 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2145 0.1383 -1.1463 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6201 1.0694 2.5168 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2639 1.1198 1.9599 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1927 0.2920 2.0601 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8619 0.2929 0.3571 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2760 -2.3721 1.7549 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0465 -0.9321 2.4170 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7356 -3.9573 -1.2356 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1569 -1.3571 -0.9713 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1128 -3.4516 -1.7516 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9207 2.3616 -0.0649 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1991 2.2187 1.2182 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3629 4.1943 -1.6117 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7369 4.0462 -0.3338 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5717 -3.0394 -0.6351 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0372 5.0462 -1.7504 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8360 -1.4817 -2.4905 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5427 1.0934 -1.5300 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 23 1 0 0 0 0
2 5 1 0 0 0 0
2 6 1 0 0 0 0
2 7 1 0 0 0 0
3 7 1 0 0 0 0
3 11 1 0 0 0 0
3 26 1 0 0 0 0
4 7 2 0 0 0 0
4 8 1 0 0 0 0
5 8 1 0 0 0 0
5 10 2 0 0 0 0
6 9 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
8 12 2 0 0 0 0
9 15 2 0 0 0 0
9 16 1 0 0 0 0
10 13 1 0 0 0 0
10 27 1 0 0 0 0
11 17 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 14 1 0 0 0 0
12 30 1 0 0 0 0
13 14 2 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
15 18 1 0 0 0 0
15 33 1 0 0 0 0
16 19 2 0 0 0 0
16 34 1 0 0 0 0
17 20 2 0 0 0 0
18 21 2 0 0 0 0
18 35 1 0 0 0 0
19 21 1 0 0 0 0
19 36 1 0 0 0 0
20 22 1 0 0 0 0
20 37 1 0 0 0 0
21 38 1 0 0 0 0
22 23 2 0 0 0 0
22 39 1 0 0 0 0
23 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-benzyl-N-(furan-2-ylmethyl)benzimidazol-2-amine
4.2 InChl
InChI=1S/C19H17N3O/c1-2-7-15(8-3-1)14-22-18-11-5-4-10-17(18)21-19(22)20-13-16-9-6-12-23-16/h1-12H,13-14H2,(H,20,21)
4.3 InChlKey
OECUWHDVQIITIS-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)CN2C3=CC=CC=C3N=C2NCC4=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
