3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 57 0 0 0 0 0 0 0999 V2000
-1.2473 1.8802 1.5154 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7323 -2.8618 0.9365 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2985 -3.2516 -0.7837 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5648 0.0958 0.6885 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0552 2.1711 0.0618 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5833 1.4661 -2.2032 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0354 1.8746 -0.0444 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8481 2.5729 -2.0264 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5001 2.8539 -0.7629 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8677 -0.9774 1.3612 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6459 -0.0200 -0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3947 -1.0276 1.0396 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9330 1.2888 -0.5248 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2494 1.4228 0.7816 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3751 -1.1236 -0.5911 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5360 -0.5346 1.9541 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0363 -1.5672 -0.1724 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3292 -1.1210 0.4448 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0081 1.5296 -1.3971 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8979 -0.5812 1.6567 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3984 -1.6138 -0.4697 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4416 -0.8656 -1.4586 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7422 -1.1691 0.1362 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7542 0.4367 -1.8557 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3847 -0.1218 -0.5240 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0693 -2.4849 -0.1927 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0072 3.3042 1.5384 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4635 -2.3008 0.5166 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7485 -0.2062 -0.8041 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8274 -2.3851 0.2363 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6750 1.0629 -0.9335 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4700 -1.3380 -0.4239 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1686 3.5914 2.4476 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2973 -1.9523 1.1666 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0163 -0.8066 2.4359 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2164 -0.1153 2.9043 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6792 -1.9527 -0.8934 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2589 2.5376 -1.7115 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6100 -0.1931 2.3812 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7174 -2.0367 -1.4194 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0454 -1.6880 -1.8371 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5891 0.6057 -2.5310 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9007 3.8178 1.9113 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.7853 3.6497 0.5222 H 1 0 0 0 0 0 0 0 0 0 0 0
3.9806 -3.1278 1.0323 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2698 0.6002 -1.3150 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3892 -3.2662 0.5325 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5320 -1.4036 -0.6412 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3834 4.6630 2.4832 H 1 0 0 0 0 0 0 0 0 0 0 0
1.0621 3.0620 2.1015 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.0356 3.2371 3.4634 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.5150 -3.7825 1.1960 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5708 3.1633 -2.8033 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 27 1 0 0 0 0
2 26 1 0 0 0 0
2 52 1 0 0 0 0
3 26 2 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
4 14 1 0 0 0 0
5 13 1 0 0 0 0
5 14 2 0 0 0 0
6 8 1 0 0 0 0
6 31 2 0 0 0 0
7 9 2 0 0 0 0
7 31 1 0 0 0 0
8 9 1 0 0 0 0
8 53 1 0 0 0 0
10 12 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 13 1 0 0 0 0
11 15 2 0 0 0 0
12 16 2 0 0 0 0
12 17 1 0 0 0 0
13 19 2 0 0 0 0
15 22 1 0 0 0 0
15 26 1 0 0 0 0
16 20 1 0 0 0 0
16 36 1 0 0 0 0
17 21 2 0 0 0 0
17 37 1 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
18 23 1 0 0 0 0
19 24 1 0 0 0 0
19 38 1 0 0 0 0
20 39 1 0 0 0 0
21 40 1 0 0 0 0
22 24 2 0 0 0 0
22 41 1 0 0 0 0
23 25 1 0 0 0 0
23 28 2 0 0 0 0
24 42 1 0 0 0 0
25 29 2 0 0 0 0
25 31 1 0 0 0 0
27 33 1 0 0 0 0
27 43 1 0 0 0 0
27 44 1 0 0 0 0
28 30 1 0 0 0 0
28 45 1 0 0 0 0
29 32 1 0 0 0 0
29 46 1 0 0 0 0
30 32 2 0 0 0 0
30 47 1 0 0 0 0
32 48 1 0 0 0 0
33 49 1 0 0 0 0
33 50 1 0 0 0 0
33 51 1 0 0 0 0
M ISO 5 43 2 44 2 49 2 50 2 51 2
4. 国际命名与标识
4.1 IUPAC Name
2-(1,1,2,2,2-pentadeuterioethoxy)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid
4.2 InChl
InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29)/i1D3,2D2
4.3 InChlKey
HTQMVQVXFRQIKW-ZBJDZAJPSA-N
4.4 Canonical SMILES
CCOC1=NC2=CC=CC(=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)C(=O)O
4.5 lsomeric SMILES
[2H]C([2H])([2H])C([2H])([2H])OC1=NC2=CC=CC(=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)C(=O)O
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
