3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 39 0 1 0 0 0 0 0999 V2000
3.7468 -1.2630 -1.0466 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0970 -0.6139 -0.2043 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4849 1.4208 0.6459 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0903 -0.2588 0.3622 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2211 0.3659 1.0644 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3884 -0.6195 0.8502 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6639 -1.9640 0.7490 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5452 1.8012 0.6417 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4191 -1.6173 -0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1677 1.8758 -0.7457 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2086 -0.3531 -0.4139 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4614 1.0851 -0.7896 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1884 0.2803 0.2987 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4465 -0.1469 -0.3104 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4693 1.0676 -1.2374 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2823 -1.2841 -0.8938 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9442 0.2241 1.0859 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9357 0.3741 2.1248 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0866 -0.5934 1.6939 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3740 -2.2979 1.7532 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2435 -2.7653 0.2822 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2540 2.2239 1.3661 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6623 2.4447 0.6757 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6225 -1.5935 -1.1323 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4014 -2.3143 0.1363 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3712 2.9219 -1.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4623 1.4920 -1.4926 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2043 1.4965 -0.0981 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8802 1.1199 -1.8010 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8514 0.8950 -2.1263 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4927 1.2705 -1.5753 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1240 1.9978 -0.7795 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2276 -2.1732 -0.2552 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8978 -1.5843 -1.8754 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3343 -1.0021 -1.0054 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5669 1.1763 1.4670 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0368 0.3176 1.0896 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6712 -0.5463 1.8164 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 13 1 0 0 0 0
2 14 1 0 0 0 0
3 13 2 0 0 0 0
4 5 1 0 0 0 0
4 9 1 0 0 0 0
4 13 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 18 1 0 0 0 0
6 7 1 0 0 0 0
6 11 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 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
10 12 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 12 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 17 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 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl (3aR,7aR)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylate
4.2 InChl
InChI=1S/C13H21NO3/c1-13(2,3)17-12(16)14-8-7-9-10(14)5-4-6-11(9)15/h9-10H,4-8H2,1-3H3/t9-,10-/m1/s1
4.3 InChlKey
GRNSGJOKGICXGO-NXEZZACHSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CCC2C1CCCC2=O
4.5 lsomeric SMILES
CC(C)(C)OC(=O)N1CC[C@@H]2[C@H]1CCCC2=O
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
