3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
75 78 0 1 0 0 0 0 0999 V2000
-2.4351 2.3536 1.6417 S 0 0 1 0 0 0 0 0 0 0 0 0
1.6183 -2.8175 0.9807 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2084 3.4336 2.3449 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6789 0.8788 -0.0316 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3423 -2.1017 0.4703 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2675 2.2989 0.1044 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7119 -0.0285 0.8564 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5654 1.8367 0.0007 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1657 -1.8955 -0.4730 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0977 1.5950 -1.6147 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8491 -0.8966 1.6259 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7565 -0.4333 0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6379 1.3347 0.7849 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2730 0.7492 -0.4573 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7995 -1.5884 0.7916 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6785 3.1077 0.1778 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5539 -1.8711 1.3288 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2781 -1.6935 -0.2286 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3752 0.6896 -1.3268 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6864 2.1863 -0.4708 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3756 -2.5103 0.5158 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3749 -1.7342 -1.0958 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5592 1.9853 0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9152 -0.5650 -1.6360 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2120 -1.5049 2.7336 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0358 -2.8424 -0.7910 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4391 1.1214 -0.5405 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2361 -2.5163 -1.2333 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6796 -2.8406 0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9524 2.6696 1.3675 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9778 -2.4767 0.7296 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0521 0.4939 -1.7195 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7947 1.2138 -0.8547 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2154 0.7618 -2.2108 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9730 1.5710 0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1590 -2.4647 -0.2281 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2021 1.9566 -0.7718 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4752 -2.1006 -0.3878 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4436 2.6446 -0.6145 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4820 -1.6554 2.1020 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4208 -0.3002 2.4342 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2091 4.0504 0.4744 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4657 3.3853 -0.5324 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8686 -2.6043 0.1933 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8022 1.5922 -1.7518 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8156 -2.6945 -1.3522 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7682 -0.6286 -2.3069 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1169 -0.4185 2.8311 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9754 -1.8697 3.4291 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7349 -1.9437 3.0642 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7025 -3.3643 -1.4677 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5531 -2.7583 -2.2423 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5179 -2.1148 -0.7779 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7533 -3.8476 -0.3987 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7383 3.7418 1.3350 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4498 2.2167 2.2268 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0287 2.5966 1.5568 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8804 -1.4994 1.2187 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1696 -3.1775 1.5522 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7083 -0.1895 -2.2467 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5539 2.0678 -1.5011 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0388 0.3560 -1.4898 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5663 0.2966 -3.1260 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6973 2.3917 0.7109 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2100 0.7336 0.7040 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9824 -1.7505 -1.0393 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2883 -3.4614 -0.6667 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9723 2.8150 -1.4141 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5072 1.1167 -1.4071 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3498 -1.8047 0.1975 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3405 -1.3812 -1.2013 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6492 -3.1016 -0.7945 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2246 2.9010 0.1063 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2609 3.5127 -1.2552 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7883 1.7975 -1.2157 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 13 1 0 0 0 0
1 16 1 0 0 0 0
2 21 1 0 0 0 0
2 29 1 0 0 0 0
4 27 1 0 0 0 0
4 33 1 0 0 0 0
5 36 1 0 0 0 0
5 38 1 0 0 0 0
6 37 1 0 0 0 0
6 39 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
8 13 2 0 0 0 0
8 14 1 0 0 0 0
9 15 2 0 0 0 0
9 28 1 0 0 0 0
10 20 2 0 0 0 0
10 34 1 0 0 0 0
11 15 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 14 1 0 0 0 0
12 18 2 0 0 0 0
14 19 2 0 0 0 0
15 17 1 0 0 0 0
16 20 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 21 2 0 0 0 0
17 25 1 0 0 0 0
18 22 1 0 0 0 0
18 44 1 0 0 0 0
19 24 1 0 0 0 0
19 45 1 0 0 0 0
20 23 1 0 0 0 0
21 26 1 0 0 0 0
22 24 2 0 0 0 0
22 46 1 0 0 0 0
23 27 2 0 0 0 0
23 30 1 0 0 0 0
24 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
26 28 2 0 0 0 0
26 51 1 0 0 0 0
27 32 1 0 0 0 0
28 52 1 0 0 0 0
29 31 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
30 57 1 0 0 0 0
31 36 1 0 0 0 0
31 58 1 0 0 0 0
31 59 1 0 0 0 0
32 34 2 0 0 0 0
32 60 1 0 0 0 0
33 35 1 0 0 0 0
33 61 1 0 0 0 0
33 62 1 0 0 0 0
34 63 1 0 0 0 0
35 37 1 0 0 0 0
35 64 1 0 0 0 0
35 65 1 0 0 0 0
36 66 1 0 0 0 0
36 67 1 0 0 0 0
37 68 1 0 0 0 0
37 69 1 0 0 0 0
38 70 1 0 0 0 0
38 71 1 0 0 0 0
38 72 1 0 0 0 0
39 73 1 0 0 0 0
39 74 1 0 0 0 0
39 75 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[[4-(3-methoxypropoxy)-3-methylpyridin-2-yl]methyl]-2-[[4-(3-methoxypropoxy)-3-methylpyridin-2-yl]methylsulfinyl]benzimidazole
4.2 InChl
InChI=1S/C29H36N4O5S/c1-21-24(30-13-11-27(21)37-17-7-15-35-3)19-33-26-10-6-5-9-23(26)32-29(33)39(34)20-25-22(2)28(12-14-31-25)38-18-8-16-36-4/h5-6,9-14H,7-8,15-20H2,1-4H3
4.3 InChlKey
GPEBYGLKBPIFHI-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=CN=C1CN2C3=CC=CC=C3N=C2S(=O)CC4=NC=CC(=C4C)OCCCOC)OCCCOC
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
