3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 64 0 0 0 0 0 0 0999 V2000
0.4399 -0.5593 1.5925 S 0 0 0 0 0 0 0 0 0 0 0 0
5.5340 -1.4188 1.1605 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3631 -2.6221 -0.9204 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0884 -0.3701 0.5235 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9021 1.6626 0.7736 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3005 1.7664 0.4920 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5395 -2.1390 -1.0722 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5087 5.1172 -0.8748 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6864 4.1510 -0.6915 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9539 -1.9703 -0.0604 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5916 -1.3393 -0.4461 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3892 -3.0140 -1.1042 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8881 -2.6365 1.3253 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0100 -0.8496 -0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7799 0.1276 0.1261 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2635 1.1358 1.1518 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6612 2.8914 0.2152 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3003 1.0283 0.9192 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7195 2.9315 0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4990 3.9368 -0.1478 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8918 -1.2204 0.7638 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2943 4.0744 -0.5074 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7921 -1.9224 -0.4503 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1355 -1.0142 1.3659 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2482 -1.5217 0.7272 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1506 -2.2088 -0.4612 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9348 -2.4262 -1.0764 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8319 5.0254 -0.6913 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2350 -2.1184 0.1121 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2333 -3.3224 -0.7627 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0180 -1.1749 -2.0169 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6807 -0.8635 -1.4319 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8599 -2.1516 -0.5518 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4709 -2.5647 -2.1001 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6629 -3.8321 -1.1657 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3628 -3.4493 -0.8524 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6596 -1.9150 2.1172 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8439 -3.1083 1.5809 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1169 -3.4147 1.3479 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8222 -0.1320 0.7906 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0101 -1.2646 0.1584 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0447 -0.2971 -0.9607 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7361 0.4121 0.6044 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8324 0.6074 -0.8593 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0827 -0.7108 0.0443 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1538 0.6992 2.1509 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9256 2.0031 1.2396 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5732 3.9155 -0.0272 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2393 -0.4754 2.3023 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8754 -2.9699 -2.0136 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3908 5.9002 -1.0115 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7780 -2.9613 0.5549 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9592 -1.4334 -0.3434 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2806 3.3787 -0.4217 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0851 4.9867 -1.0972 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6214 -3.2783 0.2598 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3805 -4.2245 -0.8604 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0874 -3.4356 -1.4389 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2635 -0.1474 -1.7326 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0711 -1.2427 -2.1044 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4444 -1.3589 -3.0087 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 21 1 0 0 0 0
2 25 1 0 0 0 0
2 29 1 0 0 0 0
3 26 1 0 0 0 0
3 29 1 0 0 0 0
4 11 1 0 0 0 0
4 15 1 0 0 0 0
4 43 1 0 0 0 0
5 16 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
6 18 2 0 0 0 0
6 19 1 0 0 0 0
7 23 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
8 22 2 0 0 0 0
8 28 1 0 0 0 0
9 22 1 0 0 0 0
9 54 1 0 0 0 0
9 55 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 16 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
19 22 1 0 0 0 0
20 28 2 0 0 0 0
20 48 1 0 0 0 0
21 23 1 0 0 0 0
21 24 2 0 0 0 0
23 27 2 0 0 0 0
24 25 1 0 0 0 0
24 49 1 0 0 0 0
25 26 2 0 0 0 0
26 27 1 0 0 0 0
27 50 1 0 0 0 0
28 51 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
30 56 1 0 0 0 0
30 57 1 0 0 0 0
30 58 1 0 0 0 0
31 59 1 0 0 0 0
31 60 1 0 0 0 0
31 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-4-amine
4.2 InChl
InChI=1S/C22H30N6O2S/c1-22(2,3)12-24-8-9-28-14-6-7-25-20(23)19(14)26-21(28)31-18-11-17-16(29-13-30-17)10-15(18)27(4)5/h6-7,10-11,24H,8-9,12-13H2,1-5H3,(H2,23,25)
4.3 InChlKey
RVJIQAYFTOPTKK-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)CNCCN1C2=C(C(=NC=C2)N)N=C1SC3=CC4=C(C=C3N(C)C)OCO4
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
