3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 46 0 0 0 0 0 0 0999 V2000
-2.5794 0.7228 -0.0552 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4618 -1.5872 0.1292 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5653 -0.3125 -0.0660 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8677 1.9509 2.1156 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4863 1.7188 -0.3767 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4480 0.6770 -0.2419 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6587 -0.7179 -0.1367 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5184 1.7351 0.8241 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3386 1.4880 -1.6749 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9622 3.1985 -0.5183 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0941 0.8973 -0.1972 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3998 -1.3246 -0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8195 -1.5192 -0.1243 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2835 -2.7226 0.0941 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0076 0.6762 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9579 -0.4822 0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7008 -2.9052 -0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4485 -3.4965 0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5198 2.1124 -0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4064 0.0416 1.3491 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5278 -0.1507 -1.1575 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2644 2.5245 0.6694 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0738 0.7952 0.8777 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0666 2.2952 -1.8189 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9030 0.5529 -1.6499 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6928 1.4589 -2.5608 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7889 3.9148 -0.5847 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3327 3.4874 0.3301 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3541 3.3069 -1.4245 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4622 1.8239 -0.2483 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8147 -1.0958 -0.2045 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6793 -3.2139 0.1800 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5737 1.9489 2.8508 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4410 2.8754 2.1396 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5940 -3.5236 0.0064 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3705 -4.5767 0.1975 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6125 2.1594 -0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1099 2.7198 0.7471 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1934 2.5861 -1.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4671 0.2247 1.5582 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8232 0.4647 2.1753 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2797 -1.0433 1.3886 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6075 -0.0049 -1.2809 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3828 -1.2286 -1.0506 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0392 0.1477 -2.0924 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 16 1 0 0 0 0
2 16 2 0 0 0 0
3 11 1 0 0 0 0
3 12 1 0 0 0 0
3 16 1 0 0 0 0
4 8 1 0 0 0 0
4 33 1 0 0 0 0
4 34 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
6 7 1 0 0 0 0
6 11 2 0 0 0 0
7 12 1 0 0 0 0
7 13 2 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 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
12 14 2 0 0 0 0
13 17 1 0 0 0 0
13 31 1 0 0 0 0
14 18 1 0 0 0 0
14 32 1 0 0 0 0
15 19 1 0 0 0 0
15 20 1 0 0 0 0
15 21 1 0 0 0 0
17 18 2 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl 3-(1-amino-2-methylpropan-2-yl)indole-1-carboxylate
4.2 InChl
InChI=1S/C17H24N2O2/c1-16(2,3)21-15(20)19-10-13(17(4,5)11-18)12-8-6-7-9-14(12)19/h6-10H,11,18H2,1-5H3
4.3 InChlKey
QKNNTRWRJFJHCT-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1C=C(C2=CC=CC=C21)C(C)(C)CN
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
