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
-0.5634 -0.5968 -0.9383 S 0 0 1 0 0 0 0 0 0 0 0 0
-0.7082 -2.0775 -0.7357 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9568 1.3581 -0.8420 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8998 -0.1032 0.2562 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3561 -1.0528 1.0112 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2023 -0.9796 -0.8146 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4768 0.8861 0.1513 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8531 0.0567 0.3615 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3605 0.2221 0.4601 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6727 0.9210 -0.2808 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1410 -0.1936 -0.5000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3242 -0.3599 -0.3270 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8449 0.8023 0.2713 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1564 0.6205 -0.2727 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6296 -0.6008 0.4565 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6872 -1.3471 1.0459 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2679 2.1460 -1.0459 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6756 -0.7055 -0.3568 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7538 1.6837 0.8807 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5662 0.1831 0.2546 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0898 -0.9056 0.4809 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1155 1.3570 0.8628 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3016 -1.3143 -0.3791 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9784 -0.2076 1.3936 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0854 1.2811 0.4657 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7133 -1.6781 1.4819 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1768 -1.8586 -1.3147 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9162 -2.2505 1.5984 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1853 2.2611 -1.1364 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6587 3.0432 -0.5549 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6676 2.1076 -2.0650 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9596 -1.6290 -0.8439 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4137 2.5982 1.3560 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6438 -0.0871 0.9515 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3042 -1.8205 1.0434 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4693 -1.0430 -0.5368 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8272 2.0325 1.3318 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0759 -1.3022 -1.4509 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8828 -2.1924 0.1243 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3904 -1.3827 -0.2844 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 9 1 0 0 0 0
1 11 1 0 0 0 0
3 14 2 0 0 0 0
4 20 1 0 0 0 0
4 23 1 0 0 0 0
5 8 1 0 0 0 0
5 16 1 0 0 0 0
5 26 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
6 27 1 0 0 0 0
7 11 2 0 0 0 0
7 13 1 0 0 0 0
8 9 1 0 0 0 0
8 10 2 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 14 1 0 0 0 0
10 17 1 0 0 0 0
12 13 2 0 0 0 0
12 18 1 0 0 0 0
13 19 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
15 21 1 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 20 2 0 0 0 0
18 32 1 0 0 0 0
19 22 2 0 0 0 0
19 33 1 0 0 0 0
20 22 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
21 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
4. 国际命名与标识
4.1 IUPAC Name
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-3,5-dimethyl-1H-pyridin-4-one
4.2 InChl
InChI=1S/C16H17N3O3S/c1-9-7-17-14(10(2)15(9)20)8-23(21)16-18-12-5-4-11(22-3)6-13(12)19-16/h4-7H,8H2,1-3H3,(H,17,20)(H,18,19)
4.3 InChlKey
VSOAYQZFYNZNKR-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CNC(=C(C1=O)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
