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
-1.2453 -1.8782 -1.5165 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7332 2.8607 -0.9362 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2988 3.2513 0.7832 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5639 -0.0951 -0.6891 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0522 -2.1708 -0.0622 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5767 -1.4656 2.2033 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0324 -1.8744 0.0436 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8408 -2.5718 2.0254 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4949 -2.8530 0.7614 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8674 0.9784 -1.3619 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6447 0.0199 0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3943 1.0289 -1.0409 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9306 -1.2892 0.5250 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2475 -1.4217 -0.7823 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3746 1.1228 0.5915 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5366 0.5364 -1.9556 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0366 1.5676 0.1714 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3295 1.1213 -0.4455 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0048 -1.5309 1.3979 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8985 0.5825 -1.6579 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3985 1.6137 0.4691 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4405 0.8639 1.4595 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7425 1.1686 -0.1367 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7517 -0.4386 1.8568 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3828 0.1208 0.5249 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0695 2.4842 0.1928 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0038 -3.3020 -1.5395 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4655 2.2995 -0.5157 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7461 0.2041 0.8074 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8289 2.3828 -0.2331 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6712 -1.0629 0.9334 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4693 1.3351 0.4285 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1719 -3.5882 -2.4492 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0164 0.8078 -2.4365 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2971 1.9532 -1.1669 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2171 0.1176 -2.9061 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.6790 1.9525 0.8927 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.2545 -2.5391 1.7124 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6106 0.1947 -2.3825 H 1 0 0 0 0 0 0 0 0 0 0 0
1.7174 2.0359 1.4192 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.0447 1.6859 1.8383 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5860 -0.6084 2.5326 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9842 3.1270 -1.0321 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7811 -3.6473 -0.5233 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8970 -3.8166 -1.9120 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2657 -0.6027 1.3195 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3920 3.2633 -0.5282 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5310 1.3998 0.6478 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0331 -3.2342 -3.4649 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0650 -3.0577 -2.1036 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3879 -4.6595 -2.4847 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5164 3.7815 -1.1960 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5615 -3.1615 2.8020 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 44 1 0 0 0 0
27 45 1 0 0 0 0
28 30 1 0 0 0 0
28 43 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 4 36 2 37 2 39 2 40 2
4. 国际命名与标识
4.1 IUPAC Name
2-ethoxy-3-[[2,3,5,6-tetradeuterio-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)/i10D,11D,12D,13D
4.3 InChlKey
HTQMVQVXFRQIKW-ZGAVCIBUSA-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]C1=C(C(=C(C(=C1CN2C3=C(C=CC=C3N=C2OCC)C(=O)O)[2H])[2H])C4=CC=CC=C4C5=NNN=N5)[2H]
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
