3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 53 0 0 0 0 0 0 0999 V2000
7.6599 0.9840 1.3255 F 0 0 0 0 0 0 0 0 0 0 0 0
8.2150 1.2115 -0.7648 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.6385 2.6368 0.3135 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0383 -3.0659 0.3661 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0434 1.3496 -0.2177 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1924 -1.2334 -0.4620 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5093 0.5045 -1.3988 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4726 0.3912 0.1573 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8704 0.1668 -1.2353 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5091 -0.0805 1.2535 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5160 -1.8004 -0.3392 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8370 1.8613 0.3564 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4456 -1.2878 -1.4429 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0962 -1.5390 1.0529 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4749 2.0763 1.7273 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7702 2.3467 -0.7521 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0517 -1.9268 -0.0928 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2308 -1.1949 -0.2560 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3322 -1.4878 0.5353 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3705 -0.1983 -1.2003 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5314 -0.7836 0.3627 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5766 0.2179 -0.6296 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6645 -1.0565 1.1476 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7685 0.9169 -0.8008 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8436 -0.3422 0.9548 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8953 0.6455 -0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2720 0.6882 0.0606 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3877 -0.2144 0.2275 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0068 0.8227 -1.3973 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5977 0.3996 -2.0203 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9736 -0.0130 2.2427 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6080 0.5441 1.2794 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4144 -2.8859 -0.4635 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9649 -1.3901 -2.4234 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3465 -1.9146 -1.4654 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3775 -1.8233 1.8310 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9797 -2.1752 1.1934 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8544 3.1017 1.8172 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7539 1.9710 2.5445 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3154 1.3954 1.8970 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1388 3.3553 -0.5284 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2565 2.4425 -1.7143 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6405 1.6926 -0.8682 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1277 -0.2585 -0.7344 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8811 3.5712 0.4314 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2666 -2.2635 1.2958 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4265 0.0807 -1.8817 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6327 -1.8240 1.9179 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8284 1.6948 -1.5606 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6859 -0.5683 1.6011 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2534 -0.3958 -0.0978 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
2 27 1 0 0 0 0
3 12 1 0 0 0 0
3 45 1 0 0 0 0
4 17 2 0 0 0 0
5 26 1 0 0 0 0
5 27 1 0 0 0 0
6 11 1 0 0 0 0
6 17 1 0 0 0 0
6 44 1 0 0 0 0
7 20 1 0 0 0 0
7 22 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 28 1 0 0 0 0
9 13 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 14 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 33 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
18 20 2 0 0 0 0
19 21 2 0 0 0 0
19 46 1 0 0 0 0
20 47 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
23 25 2 0 0 0 0
23 48 1 0 0 0 0
24 26 2 0 0 0 0
24 49 1 0 0 0 0
25 26 1 0 0 0 0
25 50 1 0 0 0 0
27 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-(difluoromethoxy)-N-[4-(2-hydroxypropan-2-yl)cyclohexyl]quinoline-3-carboxamide
4.2 InChl
InChI=1S/C20H24F2N2O3/c1-20(2,26)14-4-6-15(7-5-14)24-18(25)13-9-12-3-8-16(27-19(21)22)10-17(12)23-11-13/h3,8-11,14-15,19,26H,4-7H2,1-2H3,(H,24,25)
4.3 InChlKey
YRWMWDLEUYLURJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C1CCC(CC1)NC(=O)C2=CN=C3C=C(C=CC3=C2)OC(F)F)O
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
