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
0.2799 0.7535 -0.8523 S 0 0 1 0 0 0 0 0 0 0 0 0
5.6802 -1.1956 -0.9111 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4072 2.2559 -0.6946 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1752 -0.0818 0.1901 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5022 1.0085 -0.7856 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7125 -0.8269 0.1880 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0758 1.3692 1.0722 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1692 -0.0049 0.5379 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6466 0.2489 0.4560 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4644 -0.6385 -0.2174 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3970 0.2739 -0.4568 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6042 0.3371 -0.3218 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8250 -0.3553 -0.2618 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0850 -0.8048 0.2820 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3120 0.7890 0.3602 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9174 -1.8598 -0.8757 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9691 0.6219 -0.3770 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4043 1.6113 1.0079 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9650 -1.7284 0.8713 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8306 -0.3083 0.2142 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3395 -1.4631 0.8279 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7599 1.1362 0.3412 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2567 -2.2506 -0.1449 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6184 1.1125 -0.4496 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9382 -1.0730 0.5858 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7767 0.4398 1.4605 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5082 1.8901 -1.2814 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0477 -1.6254 -1.4971 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6371 -2.3342 -1.5505 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6348 -2.6025 -0.1225 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2846 1.5336 -0.8669 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7213 2.5182 1.5137 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5932 -2.6284 1.3503 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0290 -2.1717 1.2809 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9177 2.1983 0.5593 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3008 0.5521 1.0919 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1989 0.9483 -0.6443 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8888 -2.8477 -0.8081 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4800 -2.8993 0.2720 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8790 -1.8507 0.6611 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2495 2.0066 0.0645 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7108 1.1318 -0.3763 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3713 1.1144 -1.5167 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 13 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 14 1 0 0 0 0
7 9 2 0 0 0 0
7 18 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 13 2 0 0 0 0
10 16 1 0 0 0 0
12 14 2 0 0 0 0
12 17 1 0 0 0 0
13 15 1 0 0 0 0
14 19 1 0 0 0 0
15 18 2 0 0 0 0
15 22 1 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
17 20 2 0 0 0 0
17 31 1 0 0 0 0
18 32 1 0 0 0 0
19 21 2 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
4. 国际命名与标识
4.1 IUPAC Name
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)
4.3 InChlKey
SUBDBMMJDZJVOS-UHFFFAOYSA-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
-
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
