3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 35 0 0 0 0 0 0 0999 V2000
-0.7760 -0.7201 -0.6615 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5129 -1.0912 -0.9230 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9402 0.5250 0.4913 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0811 -0.2304 -0.2651 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9943 -1.0920 0.3424 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4246 1.1023 -0.4924 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4941 -0.3938 -0.3358 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6952 -0.5892 -0.4427 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3110 0.4183 0.4380 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2511 -0.6210 0.7228 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6811 1.5733 -0.1119 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6553 -2.5247 0.5977 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4675 2.0488 -1.1412 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0270 -0.9198 -0.6952 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5943 0.7116 0.4956 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3010 1.1498 1.1155 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9992 -0.1817 -0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6448 0.8351 0.8775 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8996 -1.5625 -1.2234 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4124 -1.8429 -1.5918 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9751 -1.2787 1.1965 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9633 2.6093 -0.2797 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2995 -1.7095 -1.3863 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5319 -3.0621 -0.3483 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7335 -2.6050 1.1834 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4415 -3.0343 1.1655 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7339 2.4117 -0.4156 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9538 1.5869 -1.9905 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9915 2.9234 -1.5440 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5727 1.0785 0.7921 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0359 1.9417 1.8087 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0504 -0.4044 -0.1775 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4231 1.3913 1.3937 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 7 1 0 0 0 0
1 19 1 0 0 0 0
2 7 1 0 0 0 0
2 8 1 0 0 0 0
2 20 1 0 0 0 0
3 7 2 0 0 0 0
3 9 1 0 0 0 0
4 5 2 0 0 0 0
4 6 1 0 0 0 0
5 10 1 0 0 0 0
5 12 1 0 0 0 0
6 11 2 0 0 0 0
6 13 1 0 0 0 0
8 9 1 0 0 0 0
8 14 2 0 0 0 0
9 16 2 0 0 0 0
10 15 2 0 0 0 0
10 21 1 0 0 0 0
11 15 1 0 0 0 0
11 22 1 0 0 0 0
12 24 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 17 1 0 0 0 0
14 23 1 0 0 0 0
15 30 1 0 0 0 0
16 18 1 0 0 0 0
16 31 1 0 0 0 0
17 18 2 0 0 0 0
17 32 1 0 0 0 0
18 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(2,6-dimethylphenyl)-1H-benzimidazol-2-amine
4.2 InChl
InChI=1S/C15H15N3/c1-10-6-5-7-11(2)14(10)18-15-16-12-8-3-4-9-13(12)17-15/h3-9H,1-2H3,(H2,16,17,18)
4.3 InChlKey
HZDQKPPIIVQERW-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=CC=C1)C)NC2=NC3=CC=CC=C3N2
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
