3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 33 0 0 0 0 0 0 0999 V2000
1.5807 -0.5518 -0.0011 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3610 1.7351 0.0022 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4815 0.3674 -0.0016 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3592 -0.8009 0.0030 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4675 0.0381 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2635 -0.8635 -0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6225 1.2751 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5327 -0.1514 -1.0471 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5278 -0.1526 1.0498 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8637 0.6125 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0054 -0.4077 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4152 0.3599 1.2562 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6097 -1.8103 0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4190 0.3500 -1.2606 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1024 -1.4680 0.8923 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1035 -1.4633 -0.9040 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6686 1.8952 -0.9012 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6685 1.8967 0.8959 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9722 0.7775 -1.4292 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2872 -0.7993 -1.8931 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2782 -0.8015 1.8939 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9653 0.7758 1.4351 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3399 -0.5256 0.0055 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2421 1.4378 1.2080 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8812 -0.0148 2.1373 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4899 0.2434 1.4413 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2774 -2.3799 -0.8692 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2762 -2.3726 0.8861 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7042 -1.7833 0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8985 -0.0429 -2.1418 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2290 1.4256 -1.2285 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4968 0.2453 -1.4332 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 10 2 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 10 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 23 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 9 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
12 24 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl 2,6-diazaspiro[3.3]heptane-2-carboxylate
4.2 InChl
InChI=1S/C10H18N2O2/c1-9(2,3)14-8(13)12-6-10(7-12)4-11-5-10/h11H,4-7H2,1-3H3
4.3 InChlKey
KVOUHLVOTMOJBS-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CC2(C1)CNC2
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
