3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 1 0 0 0 0 0999 V2000
-1.2927 -1.1968 0.8201 S 0 0 1 0 0 0 0 0 0 0 0 0
4.2327 -0.4304 0.9588 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4638 -2.6759 0.6029 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6551 2.2892 -0.6307 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0789 -0.9719 0.8507 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0189 0.7078 -0.1467 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3045 -1.9880 -1.5471 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4025 -0.5501 -0.6212 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0236 -1.0181 -0.6481 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9582 -0.4629 0.2111 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8757 -0.4362 0.4841 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2648 -0.9335 0.1437 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0641 -0.1167 0.4284 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3771 0.9237 -0.1911 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5671 -0.4252 0.4544 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3249 0.7335 1.0811 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5833 0.6063 1.1813 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5924 -1.9308 -0.7681 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4547 -0.1626 0.5318 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6738 2.0729 0.7739 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1047 1.9901 -0.7459 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5849 -2.4203 -1.5837 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1630 0.9070 -0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5020 1.9653 -0.6537 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0327 3.5236 -0.9603 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4538 0.5424 -0.6419 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9219 -0.9073 -1.5188 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2194 -1.8432 1.3448 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5970 -0.3112 -0.6368 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0542 -1.3683 0.7279 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3539 0.7257 0.7040 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3603 0.6049 2.1691 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0124 1.4075 0.7027 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0108 0.1912 2.0156 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4613 1.0955 1.6152 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5834 -2.3618 -0.8519 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9655 -0.9851 1.0196 H 1 0 0 0 0 0 0 0 0 0 0 0
6.2554 2.8701 1.2518 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6542 2.1128 1.1724 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6004 2.8168 -1.2359 H 1 0 0 0 0 0 0 0 0 0 0 0
2.7865 -3.2037 -2.3069 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2487 0.9140 0.0313 H 1 0 0 0 0 0 0 0 0 0 0 0
-7.0799 2.7825 -1.0777 H 1 0 0 0 0 0 0 0 0 0 0 0
5.0534 3.6399 -2.0471 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5752 4.3599 -0.5089 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9897 3.5270 -0.6290 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 15 1 0 0 0 0
4 20 1 0 0 0 0
4 25 1 0 0 0 0
5 11 1 0 0 0 0
5 13 1 0 0 0 0
5 28 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 22 1 0 0 0 0
8 9 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 10 1 0 0 0 0
10 12 2 0 0 0 0
10 17 1 0 0 0 0
12 18 1 0 0 0 0
13 14 1 0 0 0 0
13 19 2 0 0 0 0
14 21 2 0 0 0 0
15 16 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
16 20 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
18 22 2 0 0 0 0
18 36 1 0 0 0 0
19 23 1 0 0 0 0
19 37 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
21 24 1 0 0 0 0
21 40 1 0 0 0 0
22 41 1 0 0 0 0
23 24 2 0 0 0 0
23 42 1 0 0 0 0
24 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
M ISO 4 37 2 40 2 42 2 43 2
4. 国际命名与标识
4.1 IUPAC Name
4,5,6,7-tetradeuterio-2-[[4-(3-methoxypropoxy)-3-methylpyridin-2-yl]methylsulfinyl]-1H-benzimidazole
4.2 InChl
InChI=1S/C18H21N3O3S/c1-13-16(19-9-8-17(13)24-11-5-10-23-2)12-25(22)18-20-14-6-3-4-7-15(14)21-18/h3-4,6-9H,5,10-12H2,1-2H3,(H,20,21)/i3D,4D,6D,7D
4.3 InChlKey
YREYEVIYCVEVJK-ZDPIWEEJSA-N
4.4 Canonical SMILES
CC1=C(C=CN=C1CS(=O)C2=NC3=CC=CC=C3N2)OCCCOC
4.5 lsomeric SMILES
[2H]C1=C(C(=C2C(=C1[2H])NC(=N2)S(=O)CC3=NC=CC(=C3C)OCCCOC)[2H])[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
