3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
71 78 0 0 0 0 0 0 0999 V2000
5.2341 -0.7301 -2.4238 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6902 2.1185 0.1045 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3498 0.0690 -0.4813 N 0 0 0 0 0 0 0 0 0 0 0 0
7.4460 -1.3536 -1.8663 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6095 1.2294 -0.0514 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9760 -1.5269 0.1384 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.4653 1.3983 -0.6722 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.7310 -0.8738 -0.5049 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3580 0.9213 0.1252 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9923 2.0777 -0.8048 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1063 0.1277 0.5012 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8728 2.9332 -0.2060 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0174 1.0487 1.0573 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6132 2.9584 0.6283 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6291 -0.1547 0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2077 -0.6741 -1.6856 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2963 -1.0290 -0.8091 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2702 2.2891 0.5055 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2296 0.3371 1.1868 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5852 -1.4534 -0.5733 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1946 1.8834 -0.7456 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5094 2.0745 1.6422 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5392 -0.0798 1.4482 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2094 -0.9651 0.5777 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2182 1.0488 0.2767 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4388 1.2634 -0.8600 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7536 1.4545 1.5278 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5331 0.3940 0.1561 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7220 -0.9468 0.2383 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8956 0.7657 -0.1732 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9993 -0.7402 -0.0551 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6028 -1.8868 0.4433 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9820 1.5245 -0.3743 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3537 -1.3477 -0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2903 0.8861 -0.4812 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4068 -0.5621 -0.3682 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2145 -2.2378 1.7362 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9336 -2.4245 -0.6561 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1569 -3.1266 1.9297 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8762 -3.3132 -0.4626 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4878 -3.6643 0.8303 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2959 0.2872 -0.6776 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7626 1.3544 1.0465 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6668 1.7076 -1.7848 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8740 2.7041 -0.9885 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7044 -0.4095 -0.3666 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3578 -0.6357 1.2478 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2403 3.4466 0.6924 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6119 3.7064 -0.9390 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1363 0.4290 1.2613 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3486 1.4664 2.0175 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8146 3.2681 1.6625 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5386 3.8894 0.0489 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6831 -1.9733 -2.6311 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7348 1.0170 1.8688 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0984 -2.1334 -1.2426 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3984 2.0488 -1.6412 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1596 2.3842 2.6233 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0512 0.2829 2.3359 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2268 -1.2705 0.8083 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7881 0.9544 -1.8422 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3497 1.2942 2.4230 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4476 2.2278 -0.1140 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9264 2.6032 -0.4606 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4474 -2.4243 -0.0848 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7265 -1.8275 2.6032 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2249 -2.1607 -1.6700 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8543 -3.3997 2.9363 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3548 -3.7317 -1.3186 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3359 -4.3560 0.9810 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3805 0.4040 -0.8226 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 12 1 0 0 0 0
2 13 1 0 0 0 0
2 14 1 0 0 0 0
3 9 1 0 0 0 0
3 15 1 0 0 0 0
3 16 1 0 0 0 0
4 16 1 0 0 0 0
4 17 1 0 0 0 0
4 54 1 0 0 0 0
5 28 1 0 0 0 0
5 30 1 0 0 0 0
5 63 1 0 0 0 0
6 29 1 0 0 0 0
6 31 2 0 0 0 0
7 35 2 0 0 0 0
7 42 1 0 0 0 0
8 36 1 0 0 0 0
8 42 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 43 1 0 0 0 0
10 12 1 0 0 0 0
10 44 1 0 0 0 0
10 45 1 0 0 0 0
11 13 1 0 0 0 0
11 46 1 0 0 0 0
11 47 1 0 0 0 0
12 48 1 0 0 0 0
12 49 1 0 0 0 0
13 50 1 0 0 0 0
13 51 1 0 0 0 0
14 18 1 0 0 0 0
14 52 1 0 0 0 0
14 53 1 0 0 0 0
15 17 1 0 0 0 0
15 19 2 0 0 0 0
17 20 2 0 0 0 0
18 21 2 0 0 0 0
18 22 1 0 0 0 0
19 23 1 0 0 0 0
19 55 1 0 0 0 0
20 24 1 0 0 0 0
20 56 1 0 0 0 0
21 26 1 0 0 0 0
21 57 1 0 0 0 0
22 27 2 0 0 0 0
22 58 1 0 0 0 0
23 24 2 0 0 0 0
23 59 1 0 0 0 0
24 60 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
25 28 1 0 0 0 0
26 61 1 0 0 0 0
27 62 1 0 0 0 0
28 29 2 0 0 0 0
29 32 1 0 0 0 0
30 31 1 0 0 0 0
30 33 2 0 0 0 0
31 34 1 0 0 0 0
32 37 2 0 0 0 0
32 38 1 0 0 0 0
33 35 1 0 0 0 0
33 64 1 0 0 0 0
34 36 2 0 0 0 0
34 65 1 0 0 0 0
35 36 1 0 0 0 0
37 39 1 0 0 0 0
37 66 1 0 0 0 0
38 40 2 0 0 0 0
38 67 1 0 0 0 0
39 41 2 0 0 0 0
39 68 1 0 0 0 0
40 41 1 0 0 0 0
40 69 1 0 0 0 0
41 70 1 0 0 0 0
42 71 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[1-[[4-(6-phenyl-8H-imidazo[4,5-g]quinoxalin-7-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
4.2 InChl
InChI=1S/C34H29N7O/c42-34-39-26-8-4-5-9-31(26)41(34)25-14-16-40(17-15-25)20-22-10-12-24(13-11-22)33-32(23-6-2-1-3-7-23)37-29-18-27-28(36-21-35-27)19-30(29)38-33/h1-13,18-19,21,25,38H,14-17,20H2,(H,39,42)
4.3 InChlKey
IWCQHVUQEFDRIW-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCC1N2C3=CC=CC=C3NC2=O)CC4=CC=C(C=C4)C5=C(N=C6C=C7C(=NC=N7)C=C6N5)C8=CC=CC=C8
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
