3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 32 0 0 0 0 0 0 0999 V2000
-3.7660 2.4327 -0.0007 F 0 0 0 0 0 0 0 0 0 0 0 0
2.3739 -0.5092 0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1448 1.4590 0.0018 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1107 -0.5881 0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5982 0.2311 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6406 1.1022 1.2540 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7454 -0.7769 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6458 1.0911 -1.2627 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2255 -0.1734 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0286 -1.3220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2437 0.2430 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1250 -1.9721 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1644 -2.4420 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8056 1.1096 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4328 -1.1882 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2002 1.2177 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0050 0.0854 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6565 1.4778 1.4254 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3405 0.5296 2.1394 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0009 1.9874 1.2115 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7225 -0.2830 0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6862 -1.4267 0.8867 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6888 -1.4353 -0.8685 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6592 1.4768 -1.4260 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9937 1.9678 -1.2369 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3623 0.5062 -2.1455 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0554 -2.5241 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4499 -3.4850 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2049 2.0122 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0712 -2.0675 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0863 0.1900 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 5 1 0 0 0 0
2 11 1 0 0 0 0
3 11 2 0 0 0 0
4 9 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 10 2 0 0 0 0
9 14 1 0 0 0 0
10 13 1 0 0 0 0
10 15 1 0 0 0 0
12 13 2 0 0 0 0
12 27 1 0 0 0 0
13 28 1 0 0 0 0
14 16 2 0 0 0 0
14 29 1 0 0 0 0
15 17 2 0 0 0 0
15 30 1 0 0 0 0
16 17 1 0 0 0 0
17 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl 6-fluoroindole-1-carboxylate
4.2 InChl
InChI=1S/C13H14FNO2/c1-13(2,3)17-12(16)15-7-6-9-4-5-10(14)8-11(9)15/h4-8H,1-3H3
4.3 InChlKey
JYJYZNQHVVDOIE-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1C=CC2=C1C=C(C=C2)F
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
