3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 33 0 1 0 0 0 0 0999 V2000
-0.7276 -2.2011 0.0467 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4617 -0.4632 -0.0053 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9888 1.7675 0.2427 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7167 0.1934 0.2434 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8367 1.1276 0.3503 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7812 -0.8728 0.2268 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8214 0.3182 1.1839 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5457 1.1750 -1.0146 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1772 -0.2311 -1.1119 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2787 -1.1218 0.1716 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6169 0.5987 0.1683 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8548 -0.1466 -0.1009 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2849 0.5494 1.1895 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6136 -1.4594 -0.2821 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0645 0.7663 -1.3083 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5478 2.1022 0.7484 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3549 -1.7486 0.5290 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8103 0.7800 1.2681 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4359 0.0751 2.1807 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8538 1.3644 -1.8418 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3270 1.9428 -1.0271 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2655 -0.1515 -1.2065 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7891 -0.7847 -1.9733 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9893 1.5990 1.2617 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8758 0.0363 2.0676 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3780 0.5463 1.2789 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2715 -1.9844 -1.1814 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4266 -2.1351 0.5604 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6934 -1.2989 -0.3644 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5132 0.3951 -2.1801 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7595 1.8042 -1.1536 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1271 0.8078 -1.5761 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 11 1 0 0 0 0
2 12 1 0 0 0 0
3 11 2 0 0 0 0
4 5 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 16 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 17 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
8 9 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
13 24 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
14 29 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
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl 3-oxo-2-azabicyclo[2.2.1]heptane-2-carboxylate
4.2 InChl
InChI=1S/C11H17NO3/c1-11(2,3)15-10(14)12-8-5-4-7(6-8)9(12)13/h7-8H,4-6H2,1-3H3
4.3 InChlKey
JGKYCLQDFDRUQJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1C2CCC(C2)C1=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
