3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 41 0 1 0 0 0 0 0999 V2000
4.4730 -1.3614 -0.3194 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3473 -0.5881 0.1990 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6011 1.3909 -0.6859 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1036 -0.2566 -0.0611 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1483 -0.7081 -0.5606 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1197 0.4309 -0.4825 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6067 -0.2528 -0.5357 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7100 -1.6310 0.5850 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4881 1.5291 0.5262 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1895 -1.5775 0.4887 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8928 0.8093 0.5205 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9346 1.9855 0.3888 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3723 0.2766 -0.2211 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6955 -0.1234 0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8568 1.1417 0.9116 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6148 -1.2301 0.5820 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9712 0.1649 -1.4052 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9874 -1.2730 -1.4911 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9617 0.8829 -1.4690 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8506 0.1619 -1.5220 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0910 -2.6513 0.4819 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0388 -1.2422 1.5553 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8178 2.3877 0.3987 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3254 1.1729 1.5522 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3031 -1.7088 1.4566 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1973 -2.3258 -0.2117 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8276 0.3749 1.5259 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9270 1.1608 0.4194 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0775 2.4754 -0.5820 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1591 2.7307 1.1602 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3874 -1.0325 -0.3528 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4233 2.0421 0.4695 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3992 1.0154 1.8997 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9193 1.3686 1.0606 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6704 -0.9474 0.5159 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4666 -2.1533 0.0101 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3856 -1.4729 1.6260 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0506 0.2385 -1.5844 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5802 -0.6372 -2.0420 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5499 1.1038 -1.7730 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 31 1 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 6 1 0 0 0 0
4 10 1 0 0 0 0
4 13 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
5 18 1 0 0 0 0
6 9 1 0 0 0 0
6 19 1 0 0 0 0
7 11 1 0 0 0 0
7 20 1 0 0 0 0
8 10 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 12 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 12 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 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 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl 4-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
4.2 InChl
InChI=1S/C13H23NO3/c1-13(2,3)17-12(16)14-8-7-9-10(14)5-4-6-11(9)15/h9-11,15H,4-8H2,1-3H3
4.3 InChlKey
MRMYRYLVMIZVQM-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CCC2C1CCCC2O
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
