3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 0 0 0 0 0 0999 V2000
-0.2701 0.0343 0.9725 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.5656 -1.6273 0.1671 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1592 -0.2779 0.0955 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3918 -0.2626 1.2153 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2629 1.8339 0.0545 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7682 0.4659 -0.7898 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4487 -0.5681 -0.1462 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7263 0.6140 -0.1718 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2512 0.5955 -0.4644 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5535 -0.1178 0.5010 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8095 -0.4933 0.1292 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1377 0.3381 -0.7469 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3979 0.7440 0.3674 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3539 0.0978 0.4018 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7939 -1.8830 -0.4045 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8913 -0.3395 0.8293 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5883 1.8672 0.3191 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1001 0.5933 -1.7384 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8358 -0.0803 -0.1694 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8507 0.8772 0.6659 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4493 0.3778 -1.4311 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1697 -2.0430 -1.0557 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4941 -0.7462 1.3996 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9235 1.6123 -0.7125 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0301 -0.0196 -1.3425 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3154 -0.5802 2.1723 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2422 -1.8730 -1.3496 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1200 -2.1517 0.4136 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5080 -2.7077 -0.4876 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1244 -0.6947 1.8245 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9872 2.8616 0.4941 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8099 0.9494 -2.7217 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4344 0.8285 -0.2584 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1889 0.0884 1.3460 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0706 1.8320 1.1562 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2021 0.5726 -2.1915 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5777 -3.0471 -0.9106 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4397 -2.0779 -1.8708 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9899 -1.3703 -1.3227 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2166 -0.0212 2.1724 H 1 0 0 0 0 0 0 0 0 0 0 0
7.0753 -1.7399 1.5916 H 1 0 0 0 0 0 0 0 0 0 0 0
8.5837 -0.8481 1.4361 H 1 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 14 1 0 0 0 0
2 11 1 0 0 0 0
2 22 1 0 0 0 0
3 19 1 0 0 0 0
3 23 1 0 0 0 0
4 10 1 0 0 0 0
4 14 1 0 0 0 0
4 26 1 0 0 0 0
5 8 2 0 0 0 0
5 17 1 0 0 0 0
6 12 1 0 0 0 0
6 14 2 0 0 0 0
7 8 1 0 0 0 0
7 11 2 0 0 0 0
7 15 1 0 0 0 0
8 9 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 12 2 0 0 0 0
10 16 1 0 0 0 0
11 13 1 0 0 0 0
12 18 1 0 0 0 0
13 17 2 0 0 0 0
13 20 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
16 19 2 0 0 0 0
16 30 1 0 0 0 0
17 31 1 0 0 0 0
18 21 2 0 0 0 0
18 32 1 0 0 0 0
19 21 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
21 36 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
M ISO 3 40 2 41 2 42 2
4. 国际命名与标识
4.1 IUPAC Name
2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methylsulfanyl]-6-(trideuteriomethoxy)-1H-benzimidazole
4.2 InChl
InChI=1S/C17H19N3O2S/c1-10-8-18-15(11(2)16(10)22-4)9-23-17-19-13-6-5-12(21-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)/i3D3
4.3 InChlKey
XURCIPRUUASYLR-HPRDVNIFSA-N
4.4 Canonical SMILES
CC1=CN=C(C(=C1OC)C)CSC2=NC3=C(N2)C=C(C=C3)OC
4.5 lsomeric SMILES
[2H]C([2H])([2H])OC1=CC2=C(C=C1)N=C(N2)SCC3=NC=C(C(=C3C)OC)C
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
