3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
83 87 0 0 0 0 0 0 0999 V2000
4.9363 -3.3875 -2.7348 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1007 4.6532 2.2642 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5558 2.3746 -3.8132 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0746 -1.1906 -0.9303 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5328 0.3959 2.0104 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9111 0.3798 2.0017 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5021 -1.5658 1.6206 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6562 -1.0991 0.3523 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4176 1.9136 -0.1311 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2983 0.2201 -0.6209 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2875 -1.8000 -1.4935 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9516 -1.3482 -1.8648 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0033 0.3602 0.7295 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2009 -0.2559 1.8736 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0263 -3.2676 -1.8200 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7453 -2.8266 -2.1815 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7060 -0.2920 1.8716 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5031 -0.4931 1.8377 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1339 -1.7104 1.5957 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3861 1.8080 2.2895 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8834 -0.3417 1.8713 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6478 -1.4914 1.6465 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1379 -1.3942 1.6696 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3505 -2.8551 1.3719 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0438 -2.7268 1.4011 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3269 2.6152 1.0208 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0009 -0.9118 0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4355 -0.6292 -1.2135 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4677 -0.5197 -2.3465 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1875 3.9925 1.0815 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9252 -1.0085 1.1218 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9513 0.9117 -2.5295 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7943 -0.4435 -1.4681 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2841 -0.8230 0.8670 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7186 -0.5405 -0.4280 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3654 2.6303 -1.2763 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1376 4.6948 -0.1174 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0033 1.0295 -3.7146 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2275 4.0082 -1.3233 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2726 -0.9271 1.9788 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4652 1.8612 -2.5513 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8816 0.7202 -1.4047 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3457 0.7624 -0.5700 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1214 -1.7493 -0.7861 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5878 -1.2757 -2.4103 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0298 -0.9536 -1.4231 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1494 -0.7969 -2.7933 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1521 1.4294 0.9285 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0027 -0.0879 0.7026 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1135 -1.3416 1.7494 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7517 -0.1018 2.8088 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8117 -3.8509 -0.9161 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9091 -3.7067 -2.2956 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4528 -3.3940 -1.2893 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9477 -2.9411 -2.9226 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9361 1.3809 2.1717 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2081 2.1366 2.9325 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4609 1.9437 2.8609 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3473 0.6209 2.0567 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5548 -2.3380 2.0445 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4287 -0.6126 2.3838 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8106 -3.8190 1.1791 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6527 -3.6109 1.2256 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9831 -0.9336 -0.3855 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9716 -0.8319 -3.2722 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6383 -1.2289 -2.2474 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6248 -1.2307 2.1418 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7892 1.6075 -2.6682 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4378 1.2529 -1.6212 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1479 -0.2205 -2.4714 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7744 -0.3950 -0.6406 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0290 5.7758 -0.1258 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5083 0.7604 -4.6476 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1307 0.3821 -3.5809 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1902 4.5451 -2.2650 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2034 -0.4023 1.7382 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8776 -0.4756 2.8952 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5083 -1.9779 2.1747 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3990 2.1039 -3.0678 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4506 0.7832 -2.3613 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6206 2.0948 -3.2075 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0080 5.6054 2.0884 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9459 2.4176 -4.5692 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 16 1 0 0 0 0
2 30 1 0 0 0 0
2 82 1 0 0 0 0
3 38 1 0 0 0 0
3 83 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
5 20 1 0 0 0 0
6 14 1 0 0 0 0
6 17 1 0 0 0 0
6 56 1 0 0 0 0
7 17 2 0 0 0 0
7 19 1 0 0 0 0
8 23 1 0 0 0 0
8 27 1 0 0 0 0
8 64 1 0 0 0 0
9 26 1 0 0 0 0
9 36 2 0 0 0 0
10 13 1 0 0 0 0
10 42 1 0 0 0 0
10 43 1 0 0 0 0
11 15 1 0 0 0 0
11 44 1 0 0 0 0
11 45 1 0 0 0 0
12 16 1 0 0 0 0
12 46 1 0 0 0 0
12 47 1 0 0 0 0
13 14 1 0 0 0 0
13 48 1 0 0 0 0
13 49 1 0 0 0 0
14 50 1 0 0 0 0
14 51 1 0 0 0 0
15 52 1 0 0 0 0
15 53 1 0 0 0 0
16 54 1 0 0 0 0
16 55 1 0 0 0 0
18 19 2 0 0 0 0
18 21 1 0 0 0 0
19 24 1 0 0 0 0
20 26 1 0 0 0 0
20 57 1 0 0 0 0
20 58 1 0 0 0 0
21 22 2 0 0 0 0
21 59 1 0 0 0 0
22 23 1 0 0 0 0
22 25 1 0 0 0 0
23 60 1 0 0 0 0
23 61 1 0 0 0 0
24 25 2 0 0 0 0
24 62 1 0 0 0 0
25 63 1 0 0 0 0
26 30 2 0 0 0 0
27 28 2 0 0 0 0
27 31 1 0 0 0 0
28 29 1 0 0 0 0
28 33 1 0 0 0 0
29 32 1 0 0 0 0
29 65 1 0 0 0 0
29 66 1 0 0 0 0
30 37 1 0 0 0 0
31 34 2 0 0 0 0
31 67 1 0 0 0 0
32 38 1 0 0 0 0
32 68 1 0 0 0 0
32 69 1 0 0 0 0
33 35 2 0 0 0 0
33 70 1 0 0 0 0
34 35 1 0 0 0 0
34 40 1 0 0 0 0
35 71 1 0 0 0 0
36 39 1 0 0 0 0
36 41 1 0 0 0 0
37 39 2 0 0 0 0
37 72 1 0 0 0 0
38 73 1 0 0 0 0
38 74 1 0 0 0 0
39 75 1 0 0 0 0
40 76 1 0 0 0 0
40 77 1 0 0 0 0
40 78 1 0 0 0 0
41 79 1 0 0 0 0
41 80 1 0 0 0 0
41 81 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[[6-[[2-(3-hydroxypropyl)-5-methylanilino]methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol
4.2 InChl
InChI=1S/C32H42N6O3/c1-23-6-9-26(5-3-16-39)28(19-23)34-21-25-8-10-27-30(20-25)38(22-29-31(40)11-7-24(2)35-29)32(36-27)33-12-4-13-37-14-17-41-18-15-37/h6-11,19-20,34,39-40H,3-5,12-18,21-22H2,1-2H3,(H,33,36)
4.3 InChlKey
DKORMNNYNRPTBJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C(C=C1)CCCO)NCC2=CC3=C(C=C2)N=C(N3CC4=C(C=CC(=N4)C)O)NCCCN5CCOCC5
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
