3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 62 0 0 0 0 0 0 0999 V2000
-6.5407 0.1179 -0.9063 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7221 -1.2455 2.5124 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6209 1.0500 -0.5219 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1451 1.6001 -0.4990 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6730 0.0643 0.9991 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1369 1.6044 1.0926 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9861 2.0134 -0.0217 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4881 -2.3540 -0.1762 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6903 1.7161 -0.4224 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5644 1.1703 -1.8402 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6473 0.6586 0.5114 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2950 2.6891 0.6900 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7819 2.8630 0.8031 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0844 1.0451 -1.8920 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1653 0.5443 0.4040 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1458 1.2839 0.6773 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9377 0.0027 0.4727 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0251 -0.9860 1.7545 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1095 1.2309 -0.1594 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9163 -0.9916 0.4945 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3235 1.5006 -0.8135 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0184 -1.7683 0.9479 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3203 0.5169 -0.8046 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1183 -0.7065 -0.1616 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2971 -1.8521 1.3748 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6181 0.7819 -1.4936 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4067 -3.0573 -0.9059 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1879 -2.5845 0.5978 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7421 -3.2017 -0.5657 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1060 -3.7060 -2.1482 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2176 0.7345 -0.2995 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2989 2.1309 -1.3610 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1079 0.2030 -2.0880 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2465 1.9004 -2.5933 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3987 0.9889 1.5247 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2043 -0.3329 0.3595 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7489 3.6705 0.5030 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6749 2.3428 1.6583 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4022 3.2888 -0.1337 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5532 3.5774 1.6016 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5759 2.0136 -1.7390 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3939 0.6678 -2.8718 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5338 -0.2026 1.1143 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6603 1.4952 0.6358 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6662 0.9598 1.6729 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5958 -0.5244 2.6503 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7882 -1.6801 2.1234 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7667 -1.9449 0.9879 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4763 2.4536 -1.3105 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9027 -1.4604 -0.1644 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5481 1.6415 -2.1690 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9207 -0.0866 -2.0891 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2300 -2.6835 0.8885 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4276 -3.7756 -1.1800 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4253 -3.3224 -3.0250 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1735 -3.5037 -2.2853 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0278 -4.7910 -2.0944 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6737 -1.4136 2.6238 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4505 1.2067 -1.0043 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 15 1 0 0 0 0
2 25 1 0 0 0 0
2 58 1 0 0 0 0
3 26 1 0 0 0 0
3 59 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
5 16 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
6 13 1 0 0 0 0
6 16 1 0 0 0 0
6 45 1 0 0 0 0
7 16 2 0 0 0 0
7 19 1 0 0 0 0
8 22 1 0 0 0 0
8 27 2 0 0 0 0
9 12 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 14 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 15 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 13 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
18 22 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 21 1 0 0 0 0
20 24 2 0 0 0 0
20 48 1 0 0 0 0
21 23 2 0 0 0 0
21 49 1 0 0 0 0
22 25 2 0 0 0 0
23 24 1 0 0 0 0
23 26 1 0 0 0 0
24 50 1 0 0 0 0
25 28 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
27 29 1 0 0 0 0
27 30 1 0 0 0 0
28 29 2 0 0 0 0
28 53 1 0 0 0 0
29 54 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
30 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[[5-(hydroxymethyl)-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol
4.2 InChl
InChI=1S/C22H29N5O3/c1-16-3-6-21(29)19(24-16)14-27-20-5-4-17(15-28)13-18(20)25-22(27)23-7-2-8-26-9-11-30-12-10-26/h3-6,13,28-29H,2,7-12,14-15H2,1H3,(H,23,25)
4.3 InChlKey
CPMDOUSCVLDOOO-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=NC(=C(C=C1)O)CN2C3=C(C=C(C=C3)CO)N=C2NCCCN4CCOCC4
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
