3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 64 0 1 0 0 0 0 0999 V2000
-2.4401 2.7212 1.4975 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-6.7820 0.0890 -0.9011 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3182 4.4409 0.8684 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1885 -3.7684 -0.9903 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1378 -0.6397 -0.2876 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7751 -0.8136 -0.6299 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9782 -2.4622 0.8469 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0701 0.7911 0.5136 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1038 -2.4996 -1.0018 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1816 -0.6933 0.7451 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6231 -0.7073 -1.6704 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8680 -1.1327 0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2818 0.3098 0.4176 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7539 0.2960 -1.8690 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5037 -1.1083 -0.2321 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3503 -2.1402 0.6896 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7437 -0.5770 -0.5886 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4907 -2.6866 1.3021 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7461 -2.1687 0.9596 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6239 -1.6485 0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9985 -1.5150 -0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6502 -0.3482 0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4118 -3.7945 2.3008 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6506 2.0961 0.3669 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7358 3.1444 1.0054 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7559 -2.7000 -0.7693 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0759 -0.2651 -0.2719 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3692 3.1638 0.3601 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7421 -1.3156 -0.7591 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2284 2.9579 1.1359 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2488 3.3885 -1.0114 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0329 2.9770 0.5404 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0125 3.4073 -1.6070 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1533 3.2017 -0.8310 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7795 -0.4530 1.7367 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6144 -1.7011 0.7713 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9893 -1.7234 -1.8620 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8292 -0.4943 -2.3943 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9193 1.3416 0.5016 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1149 0.1931 1.1179 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1961 0.1680 -2.8621 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3887 1.3279 -1.7983 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8191 0.2288 -1.3100 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6216 -2.6133 1.4274 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0327 -0.1019 -1.3018 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9655 -4.6682 1.9420 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3774 -4.1043 2.4804 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8359 -3.4731 3.2577 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6110 2.1621 0.8934 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8511 2.3316 -0.6857 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6393 2.9443 2.0799 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1226 0.7163 0.8660 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6440 0.6390 -0.0938 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6572 -3.2668 -1.3719 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8014 -1.2888 -0.9810 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3215 2.7811 2.2049 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1231 3.5622 -1.6323 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1889 4.4179 1.3007 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1065 3.5837 -2.6745 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1296 3.2177 -1.3087 H 0 0 0 0 0 0 0 0 0 0 0 0
1 32 1 0 0 0 0
2 13 1 0 0 0 0
2 14 1 0 0 0 0
3 25 1 0 0 0 0
3 58 1 0 0 0 0
4 26 2 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
6 15 1 0 0 0 0
6 20 1 0 0 0 0
6 45 1 0 0 0 0
7 16 1 0 0 0 0
7 20 2 0 0 0 0
8 22 1 0 0 0 0
8 24 1 0 0 0 0
8 52 1 0 0 0 0
9 26 1 0 0 0 0
9 29 1 0 0 0 0
9 54 1 0 0 0 0
10 13 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 14 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 17 2 0 0 0 0
12 19 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 16 2 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
17 43 1 0 0 0 0
18 19 2 0 0 0 0
18 23 1 0 0 0 0
19 44 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
21 26 1 0 0 0 0
22 27 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
24 25 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
25 28 1 0 0 0 0
25 51 1 0 0 0 0
27 29 2 0 0 0 0
27 53 1 0 0 0 0
28 30 2 0 0 0 0
28 31 1 0 0 0 0
29 55 1 0 0 0 0
30 32 1 0 0 0 0
30 56 1 0 0 0 0
31 33 2 0 0 0 0
31 57 1 0 0 0 0
32 34 2 0 0 0 0
33 34 1 0 0 0 0
33 59 1 0 0 0 0
34 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-(4-methyl-6-morpholin-4-yl-1H-benzimidazol-2-yl)-1H-pyridin-2-one
4.2 InChl
InChI=1S/C25H26ClN5O3/c1-15-11-18(31-7-9-34-10-8-31)13-20-23(15)30-24(29-20)22-19(5-6-27-25(22)33)28-14-21(32)16-3-2-4-17(26)12-16/h2-6,11-13,21,32H,7-10,14H2,1H3,(H,29,30)(H2,27,28,33)/t21-/m1/s1
4.3 InChlKey
ZWVZORIKUNOTCS-OAQYLSRUSA-N
4.4 Canonical SMILES
CC1=CC(=CC2=C1N=C(N2)C3=C(C=CNC3=O)NCC(C4=CC(=CC=C4)Cl)O)N5CCOCC5
4.5 lsomeric SMILES
CC1=CC(=CC2=C1N=C(N2)C3=C(C=CNC3=O)NC[C@H](C4=CC(=CC=C4)Cl)O)N5CCOCC5
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
