3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 0 0 0 0 0 0999 V2000
-2.9934 -2.8574 -0.4869 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.5857 0.0778 0.4561 F 0 0 0 0 0 0 0 0 0 0 0 0
0.6205 2.7768 0.0348 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5903 0.7272 -0.4495 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9716 1.6045 0.1384 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7798 -1.0412 0.3447 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1125 -1.0113 -1.0482 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9330 -0.2324 1.3525 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9551 1.1994 -0.5131 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7706 0.4003 -1.5326 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6021 1.1831 0.8730 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2137 -0.4814 0.2694 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8679 -2.5021 0.8255 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5264 1.5706 -0.1769 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8109 0.9261 -0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1275 -0.4002 -0.3040 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5359 -0.5344 -0.1512 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0411 0.7377 0.1259 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4321 -1.6192 -0.2223 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4033 0.9801 0.3367 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7973 -1.3922 -0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2732 -0.1117 0.2617 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7630 -1.4941 -1.7887 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1903 -1.6065 -1.0242 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9907 -0.7623 1.5461 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4512 -0.1706 2.3178 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9187 2.2413 -0.8558 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6996 0.9406 -1.7509 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2244 0.3310 -2.4816 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9459 1.6650 1.6082 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5216 1.7799 0.8469 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7001 -0.5168 1.2510 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2410 0.5576 -0.0710 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8272 -1.0681 -0.4241 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3370 -2.5658 1.8138 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4603 -3.1114 0.1336 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8736 -2.9569 0.9002 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4341 -0.2688 -0.5574 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4418 -1.2066 -0.5252 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0368 2.5978 0.3139 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7749 1.9764 0.5505 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4930 -2.2251 -0.0677 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 22 1 0 0 0 0
3 14 2 0 0 0 0
4 9 1 0 0 0 0
4 14 1 0 0 0 0
4 38 1 0 0 0 0
5 15 1 0 0 0 0
5 18 1 0 0 0 0
5 40 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 13 1 0 0 0 0
7 10 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 11 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
16 39 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
19 21 2 0 0 0 0
20 22 2 0 0 0 0
20 41 1 0 0 0 0
21 22 1 0 0 0 0
21 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(4,4-dimethylcyclohexyl)-4,6-difluoro-1H-indole-2-carboxamide
4.2 InChl
InChI=1S/C17H20F2N2O/c1-17(2)5-3-11(4-6-17)20-16(22)15-9-12-13(19)7-10(18)8-14(12)21-15/h7-9,11,21H,3-6H2,1-2H3,(H,20,22)
4.3 InChlKey
UATYSFRIVIHVKL-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(CCC(CC1)NC(=O)C2=CC3=C(N2)C=C(C=C3F)F)C
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
