3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 62 0 1 0 0 0 0 0999 V2000
2.4053 -3.9376 0.4539 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8848 2.6539 2.1364 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6956 -0.4148 -1.1139 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2874 -3.3819 1.0427 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3265 0.9771 1.5083 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3425 2.1794 -0.1255 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6542 -1.7852 -1.7486 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6877 -1.3672 -1.2518 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3396 -1.8564 -0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0329 -3.2080 -1.3466 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6531 -0.7079 -1.3691 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5883 -1.2313 -0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5581 -0.4878 -1.8661 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9663 -2.7431 0.9537 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2978 -3.5009 0.1185 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9338 -0.4711 -0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8501 0.5199 0.2694 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8369 0.4127 -1.4407 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2841 0.0391 -2.3840 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4751 1.2595 -0.7356 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4978 -1.4510 1.0259 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8685 -2.9476 2.0153 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2097 1.0392 -2.0722 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1126 -2.3213 2.0439 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2684 2.0227 1.2884 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9084 1.6807 -0.6266 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9266 0.4698 2.7960 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1648 3.1200 -0.8427 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0423 1.9562 0.1376 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8404 2.5777 -0.6383 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1083 3.1289 0.8901 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9062 3.7504 0.1142 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0403 4.0260 0.8784 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5834 -1.8055 -2.8468 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9462 -3.4872 -1.8903 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2569 -3.9114 -1.6780 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4522 0.0815 -2.7804 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4517 -0.9997 0.7884 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7352 -0.2031 -1.3126 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7856 0.6696 -2.5060 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4923 -3.7925 1.9510 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0575 -0.1540 -3.4300 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4662 -0.9645 1.0577 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6032 -3.6106 2.8370 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6912 1.6098 -2.8576 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7893 -2.5085 2.8735 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1686 -0.5952 2.8542 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8494 0.6131 2.9203 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4536 1.0018 3.5925 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5257 3.7808 -1.4353 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8492 2.5752 -1.4992 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7463 3.7211 -0.1385 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8821 1.2668 0.1559 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9527 2.3869 -1.2347 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9912 3.3435 1.4850 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0756 4.4500 0.1035 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0917 4.9393 1.4639 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 25 2 0 0 0 0
3 12 1 0 0 0 0
3 13 1 0 0 0 0
3 18 1 0 0 0 0
4 14 1 0 0 0 0
4 15 1 0 0 0 0
4 41 1 0 0 0 0
5 17 1 0 0 0 0
5 25 1 0 0 0 0
5 27 1 0 0 0 0
6 20 1 0 0 0 0
6 25 1 0 0 0 0
6 28 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 34 1 0 0 0 0
8 9 1 0 0 0 0
8 13 2 0 0 0 0
9 12 1 0 0 0 0
9 14 2 0 0 0 0
10 15 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 16 2 0 0 0 0
11 19 1 0 0 0 0
12 21 2 0 0 0 0
13 37 1 0 0 0 0
14 22 1 0 0 0 0
16 17 1 0 0 0 0
16 38 1 0 0 0 0
17 20 2 0 0 0 0
18 26 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 23 2 0 0 0 0
19 42 1 0 0 0 0
20 23 1 0 0 0 0
21 24 1 0 0 0 0
21 43 1 0 0 0 0
22 24 2 0 0 0 0
22 44 1 0 0 0 0
23 45 1 0 0 0 0
24 46 1 0 0 0 0
26 29 2 0 0 0 0
26 30 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
29 31 1 0 0 0 0
29 53 1 0 0 0 0
30 32 2 0 0 0 0
30 54 1 0 0 0 0
31 33 2 0 0 0 0
31 55 1 0 0 0 0
32 33 1 0 0 0 0
32 56 1 0 0 0 0
33 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-benzyl-12-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one
4.2 InChl
InChI=1S/C27H24N4O2/c1-29-22-12-11-18(13-24(22)30(2)27(29)33)19-14-25(32)28-21-9-6-10-23-26(21)20(19)16-31(23)15-17-7-4-3-5-8-17/h3-13,16,19H,14-15H2,1-2H3,(H,28,32)
4.3 InChlKey
UUETXZAELZAWKM-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C2=C(C=C(C=C2)C3CC(=O)NC4=C5C3=CN(C5=CC=C4)CC6=CC=CC=C6)N(C1=O)C
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
