3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 56 0 0 0 0 0 0 0999 V2000
-3.7569 1.8644 -0.2019 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5923 0.8138 -0.3998 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7928 -0.2421 0.2098 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9067 0.0746 -0.0246 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6600 0.8088 -0.1245 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1641 -0.0027 0.2134 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1746 0.9867 0.7981 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6390 -0.5597 -1.1305 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5699 0.3758 0.8966 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0357 -1.1669 -1.0276 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0392 -0.1754 -0.4465 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8316 0.6656 0.0476 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4037 0.0150 0.1265 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3672 1.4179 0.3533 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7297 -0.6080 -1.0289 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5386 -0.2028 0.0618 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8728 -0.7676 0.2348 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8548 1.3781 0.6842 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1982 -0.5394 -0.6246 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5072 -1.0193 0.3165 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3447 0.5333 -0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8170 -1.7862 0.4212 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1729 -1.5053 0.3347 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9659 1.2948 -0.1431 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4062 1.5450 -0.2243 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4196 -3.1984 0.7174 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0671 -0.8342 0.9251 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8473 1.3158 1.7920 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2344 1.8900 0.1766 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6444 0.2373 -1.8857 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9381 -1.3213 -1.4936 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2790 1.1314 1.2532 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5628 -0.4310 1.6398 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9982 -2.0618 -0.3943 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3702 -1.4916 -2.0194 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0124 -0.6642 -0.3249 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1830 0.6532 -1.1508 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0371 -1.2105 0.4057 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8203 1.7922 1.2269 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1910 2.1030 -0.4851 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5868 -0.1065 -1.9940 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4463 -1.6585 -1.1535 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2271 2.3935 0.8526 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0461 0.7986 1.5955 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3919 -1.1307 0.2786 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8250 -0.9432 -1.4260 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8880 -2.0153 0.5274 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9145 -2.2822 0.4925 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6068 2.1496 -0.3018 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7407 2.5589 -0.4373 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8567 -3.2513 1.6552 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8147 -3.6075 -0.0987 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2901 -3.8546 0.8295 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 18 1 0 0 0 0
2 19 1 0 0 0 0
3 12 1 0 0 0 0
3 13 1 0 0 0 0
3 38 1 0 0 0 0
4 14 1 0 0 0 0
4 15 1 0 0 0 0
4 16 1 0 0 0 0
5 16 2 0 0 0 0
5 21 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 27 1 0 0 0 0
7 9 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 10 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 11 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 11 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
13 20 2 0 0 0 0
13 24 1 0 0 0 0
14 18 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 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 23 1 0 0 0 0
17 20 1 0 0 0 0
17 21 2 0 0 0 0
17 22 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 47 1 0 0 0 0
21 25 1 0 0 0 0
22 23 2 0 0 0 0
22 26 1 0 0 0 0
23 48 1 0 0 0 0
24 25 2 0 0 0 0
24 49 1 0 0 0 0
25 50 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(4-methyl-2-morpholin-4-ylquinolin-6-yl)cyclohexanecarboxamide
4.2 InChl
InChI=1S/C21H27N3O2/c1-15-13-20(24-9-11-26-12-10-24)23-19-8-7-17(14-18(15)19)22-21(25)16-5-3-2-4-6-16/h7-8,13-14,16H,2-6,9-12H2,1H3,(H,22,25)
4.3 InChlKey
BXVNPOBNVRBOOV-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=NC2=C1C=C(C=C2)NC(=O)C3CCCCC3)N4CCOCC4
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
