3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 1 0 0 0 0 0999 V2000
0.0527 0.0130 1.3668 S 0 0 1 0 0 0 0 0 0 0 0 0
5.3051 -1.3327 -0.9975 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3737 -1.4420 1.5770 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3497 -0.6594 -0.0888 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1597 0.9093 -0.8520 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6505 -0.6915 1.2887 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0667 0.9178 -0.1287 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8455 1.6015 0.6261 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8475 0.5111 -0.1849 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3427 0.5479 -0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1176 -0.4552 -0.6151 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6426 0.0943 0.8035 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8019 -0.3525 0.6254 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4974 -0.3718 -0.4651 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4114 0.6537 -0.2537 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0522 0.6972 0.2298 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4983 -1.5915 -1.3566 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1114 -0.8253 0.7162 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1908 1.6489 0.7514 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3710 1.2342 -1.1001 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5231 0.8316 0.4184 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0536 -0.2365 -0.1335 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6920 0.7751 -1.0264 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6118 -2.4516 -0.1688 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2673 -0.0255 -0.9766 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4885 -0.1293 -0.9939 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5086 1.5278 -0.4185 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5646 -1.3975 2.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8186 -2.1539 -0.7087 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9516 -1.2249 -2.2321 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2300 -2.3081 -1.7405 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3846 -1.6112 1.4118 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5598 2.5072 1.3042 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0987 2.0207 -1.7968 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7729 1.7431 0.9723 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9285 -0.0169 0.9772 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3898 1.2587 -1.7025 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2731 -3.1187 -0.7287 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7032 -3.0031 0.0924 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1265 -2.1396 0.7442 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1148 0.9884 -0.6877 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3731 1.0418 -0.7542 H 1 0 0 0 0 0 0 0 0 0 0 0
-8.0083 -0.2099 -2.0248 H 1 0 0 0 0 0 0 0 0 0 0 0
-9.2477 -0.4831 -0.8073 H 1 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 9 1 0 0 0 0
1 12 1 0 0 0 0
2 14 1 0 0 0 0
2 24 1 0 0 0 0
4 22 1 0 0 0 0
4 25 1 0 0 0 0
5 21 1 0 0 0 0
5 41 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
6 28 1 0 0 0 0
7 12 2 0 0 0 0
7 15 1 0 0 0 0
8 10 2 0 0 0 0
8 19 1 0 0 0 0
9 10 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 11 1 0 0 0 0
11 14 2 0 0 0 0
11 17 1 0 0 0 0
13 15 2 0 0 0 0
13 18 1 0 0 0 0
14 16 1 0 0 0 0
15 20 1 0 0 0 0
16 19 2 0 0 0 0
16 21 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 22 2 0 0 0 0
18 32 1 0 0 0 0
19 33 1 0 0 0 0
20 23 2 0 0 0 0
20 34 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
22 23 1 0 0 0 0
23 37 1 0 0 0 0
24 38 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
M ISO 3 42 2 43 2 44 2
4. 国际命名与标识
4.1 IUPAC Name
[4-methoxy-5-methyl-6-[[6-(trideuteriomethoxy)-1H-benzimidazol-2-yl]sulfinylmethyl]pyridin-3-yl]methanol
4.2 InChl
InChI=1S/C17H19N3O4S/c1-10-15(18-7-11(8-21)16(10)24-3)9-25(22)17-19-13-5-4-12(23-2)6-14(13)20-17/h4-7,21H,8-9H2,1-3H3,(H,19,20)/i2D3
4.3 InChlKey
CMZHQFXXAAIBKE-BMSJAHLVSA-N
4.4 Canonical SMILES
CC1=C(C(=CN=C1CS(=O)C2=NC3=C(N2)C=C(C=C3)OC)CO)OC
4.5 lsomeric SMILES
[2H]C([2H])([2H])OC1=CC2=C(C=C1)N=C(N2)S(=O)CC3=NC=C(C(=C3C)OC)CO
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
