3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 53 0 0 0 0 0 0 0999 V2000
3.7714 0.4932 -0.7882 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0726 2.1377 0.8342 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8721 1.1642 -0.3762 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7264 -0.2013 0.9516 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6440 1.0695 -0.2521 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0112 0.0970 0.5223 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7981 -1.0954 0.4370 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8887 -0.8167 -0.3871 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7081 1.1734 -1.6605 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8157 0.4384 1.1890 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3018 1.7333 1.0563 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1425 2.3685 -0.3943 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9629 2.0994 1.7599 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9572 2.6826 0.2760 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6817 -2.3892 0.9872 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8709 -1.7667 -0.6902 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6285 2.1045 -0.8862 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8407 1.0317 0.5113 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6561 -3.3498 0.6934 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7337 -3.0409 -0.1333 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4628 -0.0652 -0.5180 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7296 -0.9003 0.3206 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2816 2.3763 -1.0519 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5424 -0.5052 -1.2845 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0801 -2.2578 0.4125 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8777 -1.8592 -1.1808 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1608 -2.7218 -0.3480 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1261 1.7363 -2.3991 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2902 0.4366 -2.2203 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3034 -0.3022 1.7973 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6422 3.1151 -1.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8467 3.0888 2.2199 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1704 1.4154 2.5926 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5513 3.6869 0.1770 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8471 -2.6454 1.6336 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7192 -1.5415 -1.3270 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2598 3.0400 0.4048 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3278 2.5961 -1.5697 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0724 2.8836 -0.3562 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2122 1.5491 -0.1441 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5696 -4.3473 1.1159 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4803 -3.8011 -0.3480 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5532 3.1173 -0.2953 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1407 2.1877 -1.6973 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4440 2.7316 -1.6581 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1050 0.1554 -1.9337 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5293 -2.9358 1.0565 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7122 -2.2471 -1.7598 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4452 -3.7693 -0.2885 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 8 1 0 0 0 0
1 9 1 0 0 0 0
2 13 1 0 0 0 0
2 18 1 0 0 0 0
2 37 1 0 0 0 0
3 18 1 0 0 0 0
3 21 1 0 0 0 0
3 23 1 0 0 0 0
4 18 2 0 0 0 0
4 22 1 0 0 0 0
5 6 2 0 0 0 0
5 12 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
7 8 1 0 0 0 0
7 15 2 0 0 0 0
8 16 2 0 0 0 0
9 17 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 11 2 0 0 0 0
10 30 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
12 14 2 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
15 19 1 0 0 0 0
15 35 1 0 0 0 0
16 20 1 0 0 0 0
16 36 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
19 20 2 0 0 0 0
19 41 1 0 0 0 0
20 42 1 0 0 0 0
21 22 1 0 0 0 0
21 24 2 0 0 0 0
22 25 2 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
24 26 1 0 0 0 0
24 46 1 0 0 0 0
25 27 1 0 0 0 0
25 47 1 0 0 0 0
26 27 2 0 0 0 0
26 48 1 0 0 0 0
27 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(9-ethylcarbazol-3-yl)methyl]-1-methylbenzimidazol-2-amine
4.2 InChl
InChI=1S/C23H22N4/c1-3-27-20-10-6-4-8-17(20)18-14-16(12-13-21(18)27)15-24-23-25-19-9-5-7-11-22(19)26(23)2/h4-14H,3,15H2,1-2H3,(H,24,25)
4.3 InChlKey
QKZNLVHPKAXDOL-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN1C2=C(C=C(C=C2)CNC3=NC4=CC=CC=C4N3C)C5=CC=CC=C51
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
