3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 1 0 0 0 0 0999 V2000
-0.0184 0.8327 -0.9538 S 0 0 1 0 0 0 0 0 0 0 0 0
5.3077 -1.3003 -0.8354 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0901 2.3222 -0.7709 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4735 0.0980 0.1616 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7969 1.1198 -0.8689 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0193 -0.7061 0.1317 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7389 1.3791 1.0403 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8016 0.0640 0.4689 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2887 0.2651 0.4274 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0941 -0.6591 -0.2106 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6971 0.3794 -0.5354 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4644 -0.4228 -0.2206 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9025 0.4685 -0.3850 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3907 -0.6678 0.2352 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9728 0.7135 0.3990 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5242 -1.8697 -0.8690 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0762 1.5752 1.0098 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2645 0.7668 -0.4351 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2759 -1.5713 0.8471 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4316 1.0116 0.4156 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1312 -0.1434 0.1788 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6479 -1.2923 0.8091 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8277 -2.3629 -0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5402 -0.9968 0.5252 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4016 0.5316 1.3771 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7974 1.9922 -1.3806 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2460 -2.3778 -1.5163 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1948 -2.5921 -0.1150 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6814 -1.6143 -1.5184 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4098 2.4782 1.5118 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6323 1.6610 -0.9261 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9100 -2.4667 1.3394 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6194 2.0708 0.6236 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9317 0.4207 1.1889 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8907 0.7948 -0.5546 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3353 -1.9899 1.2821 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4417 -1.9726 0.7772 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4563 -2.9904 -0.6776 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0186 -2.9791 0.3648 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9304 -0.6235 0.6272 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 12 1 0 0 0 0
2 23 1 0 0 0 0
4 21 1 0 0 0 0
4 40 1 0 0 0 0
5 11 1 0 0 0 0
5 13 1 0 0 0 0
5 26 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 17 1 0 0 0 0
8 9 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 10 1 0 0 0 0
10 12 2 0 0 0 0
10 16 1 0 0 0 0
12 15 1 0 0 0 0
13 14 2 0 0 0 0
13 18 1 0 0 0 0
14 19 1 0 0 0 0
15 17 2 0 0 0 0
15 20 1 0 0 0 0
16 27 1 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
17 30 1 0 0 0 0
18 21 2 0 0 0 0
18 31 1 0 0 0 0
19 22 2 0 0 0 0
19 32 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 22 1 0 0 0 0
22 36 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methylsulfinyl]-3H-benzimidazol-5-ol
4.2 InChl
InChI=1S/C16H17N3O3S/c1-9-7-17-14(10(2)15(9)22-3)8-23(21)16-18-12-5-4-11(20)6-13(12)19-16/h4-7,20H,8H2,1-3H3,(H,18,19)
4.3 InChlKey
TWXDTVZNDQKCOS-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C(N2)C=C(C=C3)O
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
