3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 36 0 0 0 0 0 0 0999 V2000
2.3808 -0.5122 0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2158 1.4529 -0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1046 -0.5952 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7183 2.5492 -0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1438 -2.0700 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3044 -2.5715 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0811 -1.2945 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2401 -0.1798 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6040 0.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2235 0.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7639 1.1043 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4604 -1.1545 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6424 1.1049 1.2542 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7544 -0.7712 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6499 1.0924 -1.2626 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1542 1.2539 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9968 0.1331 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6909 -2.4096 0.8876 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6928 -2.4104 -0.8849 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5163 -3.1663 0.8932 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5152 -3.1646 -0.8959 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1296 1.9830 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1115 -2.0222 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0296 2.0083 1.2014 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3136 0.5410 2.1349 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6640 1.4559 1.4436 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7005 -1.4303 -0.8660 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6963 -1.4206 0.8892 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7302 -0.2746 0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3420 0.5140 -2.1414 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0221 1.9863 -1.2300 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6692 1.4554 -1.4407 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0772 0.2566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7231 2.6631 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1174 3.3626 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
2 10 2 0 0 0 0
3 5 1 0 0 0 0
3 8 1 0 0 0 0
3 10 1 0 0 0 0
4 16 1 0 0 0 0
4 34 1 0 0 0 0
4 35 1 0 0 0 0
5 6 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
6 7 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 8 2 0 0 0 0
7 12 1 0 0 0 0
8 11 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
11 16 2 0 0 0 0
11 22 1 0 0 0 0
12 17 2 0 0 0 0
12 23 1 0 0 0 0
13 24 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 17 1 0 0 0 0
17 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl 6-amino-2,3-dihydroindole-1-carboxylate
4.2 InChl
InChI=1S/C13H18N2O2/c1-13(2,3)17-12(16)15-7-6-9-4-5-10(14)8-11(9)15/h4-5,8H,6-7,14H2,1-3H3
4.3 InChlKey
NWVDKZOUGBMLIH-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CCC2=C1C=C(C=C2)N
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
