3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 55 0 1 0 0 0 0 0999 V2000
1.1618 2.4022 0.7062 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8260 -3.1922 -0.6531 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1612 1.8054 1.8779 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9621 1.9760 -0.0797 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9343 -1.7809 -0.1019 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7621 -1.3324 1.4407 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6106 0.5656 1.2068 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3102 -1.0294 0.0407 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4532 -0.4226 0.2900 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9143 -2.8600 -0.4207 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0277 -3.0176 0.6276 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8547 -0.4995 0.7849 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5447 -1.6761 0.9391 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4537 0.5917 -0.8377 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4481 -2.0844 -0.2648 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3081 1.9531 -0.5719 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7543 0.0314 1.5853 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6015 0.1496 -2.1523 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3101 2.8726 -1.6208 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6036 1.0691 -3.2013 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4579 2.4306 -2.9356 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7267 -1.0167 -0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4477 0.1430 0.2640 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3989 -2.1867 -0.3742 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0190 3.8099 0.8856 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8407 0.1328 0.1946 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7921 -2.1969 -0.4437 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5130 -1.0371 -0.1592 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7764 1.3821 0.6364 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5686 3.0173 2.3573 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8313 -0.0737 1.1220 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3595 -2.6232 -1.3925 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4045 -3.8215 -0.5402 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8140 -3.6775 0.2471 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6164 -3.4678 1.5385 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5228 -1.9572 1.6738 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6077 0.5685 1.9740 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7142 -0.8952 -2.4108 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9013 -0.1413 0.3019 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2013 3.9438 -1.4915 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7177 0.7254 -4.2253 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4593 3.1456 -3.7533 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9302 -3.1326 -0.5977 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9157 3.9881 1.9611 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1061 4.1873 0.4126 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9136 4.3513 0.5595 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4168 1.0294 0.4094 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3173 -3.1077 -0.7163 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5977 -1.0450 -0.2136 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0568 3.2859 3.2978 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7187 3.8291 1.6393 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5031 2.8589 2.5453 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 25 1 0 0 0 0
2 15 2 0 0 0 0
3 29 1 0 0 0 0
3 30 1 0 0 0 0
4 29 2 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 15 1 0 0 0 0
6 13 1 0 0 0 0
6 17 1 0 0 0 0
6 36 1 0 0 0 0
7 12 1 0 0 0 0
7 17 2 0 0 0 0
8 15 1 0 0 0 0
8 22 1 0 0 0 0
8 39 1 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
9 31 1 0 0 0 0
10 11 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 13 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 13 2 0 0 0 0
14 16 1 0 0 0 0
14 18 2 0 0 0 0
16 19 2 0 0 0 0
17 37 1 0 0 0 0
18 20 1 0 0 0 0
18 38 1 0 0 0 0
19 21 1 0 0 0 0
19 40 1 0 0 0 0
20 21 2 0 0 0 0
20 41 1 0 0 0 0
21 42 1 0 0 0 0
22 23 1 0 0 0 0
22 24 2 0 0 0 0
23 26 2 0 0 0 0
23 29 1 0 0 0 0
24 27 1 0 0 0 0
24 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
26 28 1 0 0 0 0
26 47 1 0 0 0 0
27 28 2 0 0 0 0
27 48 1 0 0 0 0
28 49 1 0 0 0 0
30 50 1 0 0 0 0
30 51 1 0 0 0 0
30 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 2-[[4-(2-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate
4.2 InChl
InChI=1S/C22H22N4O4/c1-29-18-10-6-4-8-15(18)20-19-17(23-13-24-19)11-12-26(20)22(28)25-16-9-5-3-7-14(16)21(27)30-2/h3-10,13,20H,11-12H2,1-2H3,(H,23,24)(H,25,28)
4.3 InChlKey
HUKAVMIPFSXWCN-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=CC=C1C2C3=C(CCN2C(=O)NC4=CC=CC=C4C(=O)OC)NC=N3
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
