3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 1 0 0 0 0 0999 V2000
0.3146 0.6211 -0.9550 S 0 0 1 0 0 0 0 0 0 0 0 0
5.6093 -1.1111 -1.0098 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4043 2.1230 -0.9791 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1420 -0.0552 0.1886 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4679 0.8803 -0.9329 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6777 -0.7782 0.3180 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0874 1.3159 1.2362 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1305 0.0667 0.5663 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6155 0.2791 0.5083 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4122 -0.5586 -0.2556 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3624 0.2088 -0.4903 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5701 0.2870 -0.3730 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0506 -0.7451 0.4034 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7813 -0.3167 -0.2732 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3044 0.7407 0.4628 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9352 0.5564 -0.4758 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8266 -1.6859 -1.0371 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9308 -1.5674 1.1270 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4231 1.5203 1.1943 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7968 -0.2719 0.2511 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3055 -1.3154 1.0389 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7629 1.0406 0.4775 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1520 -2.2581 -0.3595 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5852 1.0237 -0.6312 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8977 -0.9848 0.7591 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7094 0.6431 1.3989 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4740 1.6731 -1.5609 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2510 1.3797 -1.1030 H 1 0 0 0 0 0 0 0 0 0 0 0
2.2077 -2.3293 -0.4041 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2330 -1.3127 -1.8762 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5845 -2.3425 -1.4745 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5589 -2.3807 1.7419 H 1 0 0 0 0 0 0 0 0 0 0 0
4.7688 2.3589 1.7908 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9951 -1.9461 1.5952 H 1 0 0 0 0 0 0 0 0 0 0 0
7.2827 0.3653 1.1639 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1976 0.9403 -0.5226 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9548 2.0690 0.8030 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9083 -1.9584 0.3719 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3710 -2.8445 0.1352 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6310 -2.8850 -1.1167 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6778 1.0518 -0.5648 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3348 0.8593 -1.6848 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2193 1.9879 -0.2620 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 8 1 0 0 0 0
1 11 1 0 0 0 0
2 14 1 0 0 0 0
2 23 1 0 0 0 0
4 20 1 0 0 0 0
4 24 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
5 27 1 0 0 0 0
6 11 2 0 0 0 0
6 13 1 0 0 0 0
7 9 2 0 0 0 0
7 19 1 0 0 0 0
8 9 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 10 1 0 0 0 0
10 14 2 0 0 0 0
10 17 1 0 0 0 0
12 13 2 0 0 0 0
12 16 1 0 0 0 0
13 18 1 0 0 0 0
14 15 1 0 0 0 0
15 19 2 0 0 0 0
15 22 1 0 0 0 0
16 20 2 0 0 0 0
16 28 1 0 0 0 0
17 29 1 0 0 0 0
17 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 33 1 0 0 0 0
20 21 1 0 0 0 0
21 34 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
M ISO 3 28 2 32 2 34 2
4. 国际命名与标识
4.1 IUPAC Name
4,5,7-trideuterio-6-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methylsulfinyl]-1H-benzimidazole
4.2 InChl
InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)/i5D,6D,7D
4.3 InChlKey
SUBDBMMJDZJVOS-CRSPMMAGSA-N
4.4 Canonical SMILES
CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC
4.5 lsomeric SMILES
[2H]C1=C(C(=C(C2=C1N=C(N2)S(=O)CC3=NC=C(C(=C3C)OC)C)[2H])OC)[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
