3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 52 0 1 0 0 0 0 0999 V2000
0.6758 3.2016 -1.2162 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5241 0.7882 1.9813 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0549 2.8582 1.1254 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9691 -0.7354 0.5474 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6311 -1.8313 0.2877 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8651 -1.6593 -1.5506 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0871 -1.9236 0.6089 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8903 -1.8028 -0.2442 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4396 0.3197 1.3861 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9574 -3.1566 0.2739 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3407 1.0849 0.6976 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2532 -1.6975 -0.7454 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5318 -1.5930 -1.8694 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0706 1.1493 1.2707 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6847 -1.6817 -0.5682 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5930 1.7297 -0.5132 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0529 1.8584 0.6330 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3051 2.5032 -0.5779 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5752 2.4390 -1.1511 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4884 -0.9570 -1.4483 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2652 -2.3910 0.4831 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2657 1.9135 1.2483 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8727 -0.9417 -1.2771 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6494 -2.3758 0.6545 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4532 -1.6511 -0.2257 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3269 3.8284 -2.4488 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7946 0.7236 2.6380 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7750 -2.0848 1.6508 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8893 -0.9923 0.9062 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1313 -0.0447 2.3743 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2452 1.0380 1.5886 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3707 -3.0901 -0.7393 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7894 -3.2609 0.9793 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3583 -4.0729 0.3257 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4040 -1.9227 1.2693 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2143 -1.4749 -2.8958 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8964 0.6548 2.2235 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5791 1.6924 -0.9689 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8460 2.9140 -2.0875 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0601 -0.3893 -2.2708 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6672 -2.9727 1.1801 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4985 -0.3755 -1.9607 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1018 -2.9287 1.4725 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5308 -1.6386 -0.0917 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0456 3.0931 -3.2105 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4385 4.5992 -2.3080 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2245 4.3369 -2.8161 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8676 -0.2418 3.1453 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8711 1.5202 3.3837 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6044 0.8016 1.9068 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 26 1 0 0 0 0
2 22 1 0 0 0 0
2 27 1 0 0 0 0
3 22 2 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 29 1 0 0 0 0
5 8 1 0 0 0 0
5 12 1 0 0 0 0
5 35 1 0 0 0 0
6 8 2 0 0 0 0
6 13 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 28 1 0 0 0 0
9 11 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 14 2 0 0 0 0
11 16 1 0 0 0 0
12 13 2 0 0 0 0
12 15 1 0 0 0 0
13 36 1 0 0 0 0
14 17 1 0 0 0 0
14 37 1 0 0 0 0
15 20 2 0 0 0 0
15 21 1 0 0 0 0
16 19 2 0 0 0 0
16 38 1 0 0 0 0
17 18 2 0 0 0 0
17 22 1 0 0 0 0
18 19 1 0 0 0 0
19 39 1 0 0 0 0
20 23 1 0 0 0 0
20 40 1 0 0 0 0
21 24 2 0 0 0 0
21 41 1 0 0 0 0
23 25 2 0 0 0 0
23 42 1 0 0 0 0
24 25 1 0 0 0 0
24 43 1 0 0 0 0
25 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 2-methoxy-5-[[[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]benzoate
4.2 InChl
InChI=1S/C21H23N3O3/c1-14(20-23-13-18(24-20)16-7-5-4-6-8-16)22-12-15-9-10-19(26-2)17(11-15)21(25)27-3/h4-11,13-14,22H,12H2,1-3H3,(H,23,24)/t14-/m0/s1
4.3 InChlKey
YYKCFFFHGRUDFT-AWEZNQCLSA-N
4.4 Canonical SMILES
CC(C1=NC=C(N1)C2=CC=CC=C2)NCC3=CC(=C(C=C3)OC)C(=O)OC
4.5 lsomeric SMILES
C[C@@H](C1=NC=C(N1)C2=CC=CC=C2)NCC3=CC(=C(C=C3)OC)C(=O)OC
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
