3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 70 0 0 0 0 0 0 0999 V2000
1.9896 2.2411 -1.9788 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.6338 -2.6489 -1.0912 S 0 0 0 0 0 0 0 0 0 0 0 0
8.3069 1.4943 -0.7768 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.4118 -1.6055 -1.1030 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2716 -0.8783 0.6699 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8680 0.9429 0.9765 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7296 -1.4860 0.0615 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5965 2.4674 -0.2855 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7110 -0.2655 -0.0932 N 0 0 0 0 0 0 0 0 0 0 0 0
7.5148 -3.1174 1.6214 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5137 0.3551 0.8791 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9684 1.8721 1.1425 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6630 0.6788 -0.3536 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6421 0.2205 2.1315 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8112 1.9311 -0.1347 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8025 1.4782 2.3641 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0176 -0.7458 0.5709 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4105 -0.7603 -0.9211 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8604 0.3193 1.3031 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4527 -0.6265 -0.1413 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5146 -0.4578 0.7353 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4450 0.6401 -1.5258 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8684 1.6574 0.5703 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7141 1.2435 0.2768 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2620 -1.9010 -0.3212 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2964 -2.0755 1.1600 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7437 0.2577 0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4225 0.5463 -0.5009 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4275 -1.3474 -0.3031 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4379 -0.4702 -0.5885 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4492 2.7115 -0.9577 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5805 1.7944 -1.0932 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2065 -1.7011 -1.1660 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2029 -2.7647 -1.3260 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2050 1.1894 1.0643 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5626 2.8719 1.3451 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2913 0.8461 -1.2354 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0065 -0.1683 -0.5919 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2731 0.0515 3.0135 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9854 -0.6545 2.0473 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1872 2.0986 -1.0198 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4845 2.7958 -0.0654 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4772 2.3071 2.6143 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1547 1.3250 3.2359 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5672 -1.2570 1.5697 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0627 -0.0417 1.1265 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7633 -1.4100 -1.5212 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4227 -1.1814 -1.0096 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8994 -0.0334 1.3703 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5109 0.4592 2.3335 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1889 -0.2472 -1.1349 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0946 0.1335 0.3226 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2573 0.5266 0.3294 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2370 -0.4487 1.7973 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8380 0.5891 -2.5465 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4459 1.0856 -1.5863 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8840 2.1380 0.5810 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5664 2.3415 1.0639 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5780 -2.2934 0.6532 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6595 -2.6637 -0.8297 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1816 -2.3787 -0.1162 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8909 -0.7071 0.6775 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3892 3.7033 -1.3959 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3031 -2.0867 -1.6185 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0703 -2.4791 -1.9270 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5569 -3.1764 -0.3759 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6315 -3.5196 -1.8748 H 0 0 0 0 0 0 0 0 0 0 0 0
1 32 1 0 0 0 0
2 29 1 0 0 0 0
2 33 1 0 0 0 0
3 22 1 0 0 0 0
3 23 1 0 0 0 0
4 25 1 0 0 0 0
4 34 1 0 0 0 0
5 11 1 0 0 0 0
5 20 1 0 0 0 0
5 45 1 0 0 0 0
6 12 1 0 0 0 0
6 24 1 0 0 0 0
6 46 1 0 0 0 0
7 21 1 0 0 0 0
7 29 1 0 0 0 0
7 61 1 0 0 0 0
8 24 2 0 0 0 0
8 31 1 0 0 0 0
9 29 2 0 0 0 0
9 30 1 0 0 0 0
10 26 3 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 35 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
12 36 1 0 0 0 0
13 15 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 16 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
17 21 1 0 0 0 0
17 26 1 0 0 0 0
18 22 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 23 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 25 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
24 27 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
27 28 2 0 0 0 0
27 62 1 0 0 0 0
28 30 1 0 0 0 0
28 32 1 0 0 0 0
30 33 2 0 0 0 0
31 32 2 0 0 0 0
31 63 1 0 0 0 0
33 64 1 0 0 0 0
34 65 1 0 0 0 0
34 66 1 0 0 0 0
34 67 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[[[4-[5-chloro-2-[[4-(2-methoxyethylamino)cyclohexyl]amino]pyridin-4-yl]-1,3-thiazol-2-yl]amino]methyl]oxane-4-carbonitrile
4.2 InChl
InChI=1S/C24H33ClN6O2S/c1-32-11-8-27-17-2-4-18(5-3-17)30-22-12-19(20(25)13-28-22)21-14-34-23(31-21)29-16-24(15-26)6-9-33-10-7-24/h12-14,17-18,27H,2-11,16H2,1H3,(H,28,30)(H,29,31)
4.3 InChlKey
XSDZPPRQLIZLDG-UHFFFAOYSA-N
4.4 Canonical SMILES
COCCNC1CCC(CC1)NC2=NC=C(C(=C2)C3=CSC(=N3)NCC4(CCOCC4)C#N)Cl
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
