3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 59 0 0 0 0 0 0 0999 V2000
5.6463 2.3501 -1.4717 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.6468 1.1916 0.2223 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1486 0.0379 -0.2646 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2859 -4.4868 0.1451 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1322 0.1762 0.4330 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2642 -3.2683 -0.0379 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5046 3.9655 0.5415 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5668 0.1293 0.6087 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0443 1.4277 1.2639 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2405 -0.0945 -0.7474 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2380 1.2455 0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5651 1.4681 1.3782 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7609 -0.0500 -0.6296 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6419 -0.9433 0.2804 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3502 1.4440 -0.9856 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1084 -0.8173 0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1023 -2.1704 0.2851 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8932 -1.9806 -0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8402 1.3500 -0.7194 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7543 0.4352 0.0875 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8897 -3.4137 0.1247 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2865 -1.8553 -0.2169 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1358 0.5399 -0.0785 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9017 -0.6049 -0.2304 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0896 -4.4627 -0.2002 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7671 1.8372 -0.0915 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5330 -0.1015 0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8013 2.8236 0.8717 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9939 3.8275 -0.6707 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8504 -0.6738 1.3014 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7041 2.2932 0.6798 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5979 1.5328 2.2604 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9507 -1.0512 -1.1942 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9139 0.6798 -1.4550 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9868 2.0994 -0.6188 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8849 2.4299 1.7971 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9063 0.7066 2.0917 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1874 -0.1699 -1.6306 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1168 -0.9113 -0.0494 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2893 1.0852 0.2932 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1072 2.4454 -1.3579 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0876 0.7021 -1.7450 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9580 -2.3566 0.4141 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3993 1.5669 -1.6362 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1231 2.0702 0.0572 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1908 1.3573 0.2054 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9296 -2.7225 -0.3379 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9811 -0.5553 -0.3518 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8159 -4.5199 0.6165 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5957 -4.4294 -1.1701 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4820 -5.3719 -0.1714 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7128 -1.1252 0.3619 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1314 0.0785 -0.8758 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8313 0.5872 0.8188 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3284 2.7651 1.8436 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5843 4.5999 -1.1441 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
1 29 1 0 0 0 0
2 11 1 0 0 0 0
2 15 1 0 0 0 0
3 19 1 0 0 0 0
3 27 1 0 0 0 0
4 21 2 0 0 0 0
5 8 1 0 0 0 0
5 14 1 0 0 0 0
5 40 1 0 0 0 0
6 18 1 0 0 0 0
6 21 1 0 0 0 0
6 25 1 0 0 0 0
7 28 1 0 0 0 0
7 29 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 30 1 0 0 0 0
9 12 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 13 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 16 1 0 0 0 0
14 17 2 0 0 0 0
15 19 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 18 2 0 0 0 0
16 20 1 0 0 0 0
17 21 1 0 0 0 0
17 43 1 0 0 0 0
18 22 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 23 2 0 0 0 0
20 46 1 0 0 0 0
22 24 2 0 0 0 0
22 47 1 0 0 0 0
23 24 1 0 0 0 0
23 26 1 0 0 0 0
24 48 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
26 28 2 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
28 55 1 0 0 0 0
29 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[[4-(2-methoxyethoxy)cyclohexyl]amino]-1-methyl-6-(1,3-thiazol-5-yl)quinolin-2-one
4.2 InChl
InChI=1S/C22H27N3O3S/c1-25-20-8-3-15(21-13-23-14-29-21)11-18(20)19(12-22(25)26)24-16-4-6-17(7-5-16)28-10-9-27-2/h3,8,11-14,16-17,24H,4-7,9-10H2,1-2H3
4.3 InChlKey
VJQALSOBHVEJQM-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C2=C(C=C(C=C2)C3=CN=CS3)C(=CC1=O)NC4CCC(CC4)OCCOC
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
