3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 35 0 0 0 0 0 0 0999 V2000
-2.3297 0.6166 -0.0342 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4141 1.2806 0.0660 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4204 -1.5162 0.0802 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0850 0.3409 -0.0457 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1659 -0.2597 -0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4504 -1.7270 0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8993 -1.9875 -0.4008 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1341 0.7282 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9007 -1.0576 0.2921 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5475 0.4109 0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6541 0.0781 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4781 1.9697 -0.0956 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1267 1.7097 -0.1316 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3309 -0.3017 0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8093 -0.6983 1.3279 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6302 1.2516 -0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8572 -0.8384 -1.1846 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7854 -2.2866 -0.6225 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3016 -2.0918 1.0652 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9719 -1.8383 -1.4866 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1620 -3.0329 -0.2038 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9250 -1.2551 1.3697 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9028 -1.2337 -0.1135 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9284 2.9520 -0.1288 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7034 2.4004 -0.1968 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8679 -0.9002 1.5301 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4088 -0.1268 2.1734 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3150 -1.6730 1.3358 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6721 0.9174 0.0118 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4550 1.9361 0.8120 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4875 1.8391 -0.9402 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9209 -1.0706 -1.3150 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3485 -1.8028 -1.1096 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5024 -0.3591 -2.1045 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 14 1 0 0 0 0
2 10 2 0 0 0 0
3 14 2 0 0 0 0
4 5 1 0 0 0 0
4 13 1 0 0 0 0
4 14 1 0 0 0 0
5 6 1 0 0 0 0
5 8 2 0 0 0 0
6 7 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
7 9 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
9 10 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
11 15 1 0 0 0 0
11 16 1 0 0 0 0
11 17 1 0 0 0 0
12 13 2 0 0 0 0
12 24 1 0 0 0 0
13 25 1 0 0 0 0
15 26 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl 4-oxo-6,7-dihydro-5H-indole-1-carboxylate
4.2 InChl
InChI=1S/C13H17NO3/c1-13(2,3)17-12(16)14-8-7-9-10(14)5-4-6-11(9)15/h7-8H,4-6H2,1-3H3
4.3 InChlKey
XRYXQDYFSBOZFJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1C=CC2=C1CCCC2=O
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
