3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 46 0 1 0 0 0 0 0999 V2000
3.8147 -0.2513 0.4410 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0525 -0.7098 0.3254 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5627 1.0623 -1.0444 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2230 -1.2168 -1.6176 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8836 -0.0307 0.1102 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4532 -0.1530 -0.1096 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2430 0.7417 -0.4195 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8009 0.5669 -0.1325 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0561 -0.7989 1.2250 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3056 2.1216 0.2523 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4314 -1.0705 1.0306 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7839 1.9095 0.5904 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6592 2.7964 0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1994 0.1818 -0.2680 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4489 -1.1020 -0.4205 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4379 -0.5690 -0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4839 -1.8953 0.3181 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5954 -0.7496 -1.5174 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2052 -1.6531 0.7456 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9042 0.8199 0.4259 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4877 -0.9674 -0.8486 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1193 0.8707 -1.5014 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0465 0.7930 -1.1800 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2055 -0.1062 2.0608 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6146 -1.7148 1.4398 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0948 2.0314 1.3263 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4834 2.7663 -0.1535 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6055 -2.0407 0.5525 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9974 -1.0287 1.9658 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7491 2.4123 0.4529 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6834 1.7586 1.6724 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8216 3.0248 -0.9871 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6672 3.7510 0.6113 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6453 -0.9387 -1.7716 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0057 -1.6018 -1.8747 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3028 0.1184 -2.1135 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2799 -1.6099 0.5411 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8398 -2.6493 0.4710 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0538 -1.5552 1.8267 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9996 0.8673 0.4427 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5849 1.6339 -0.2297 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5428 1.0570 1.4333 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2298 -1.2219 0.7476 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9858 -2.5737 -0.3776 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0055 -2.4899 1.1004 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 15 1 0 0 0 0
2 14 1 0 0 0 0
2 16 1 0 0 0 0
3 14 2 0 0 0 0
4 15 2 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 14 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 21 1 0 0 0 0
7 10 1 0 0 0 0
7 22 1 0 0 0 0
8 12 1 0 0 0 0
8 23 1 0 0 0 0
9 11 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 13 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 13 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
16 20 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 34 1 0 0 0 0
18 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
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl (3aS,4R,7aS)-4-acetyloxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
4.2 InChl
InChI=1S/C15H25NO4/c1-10(17)19-13-7-5-6-12-11(13)8-9-16(12)14(18)20-15(2,3)4/h11-13H,5-9H2,1-4H3/t11-,12-,13+/m0/s1
4.3 InChlKey
XAQGVQBGKDMCCK-RWMBFGLXSA-N
4.4 Canonical SMILES
CC(=O)OC1CCCC2C1CCN2C(=O)OC(C)(C)C
4.5 lsomeric SMILES
CC(=O)O[C@@H]1CCC[C@H]2[C@@H]1CCN2C(=O)OC(C)(C)C
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
