3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 0 0 0 0 0 0999 V2000
0.4255 0.8329 0.0337 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7042 2.7603 -0.4496 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2715 -0.6545 0.1875 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8621 0.8889 0.2998 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9336 -1.3023 0.2028 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5443 -2.2046 -0.9492 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8655 -2.8019 0.3889 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8480 -0.4721 0.8525 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2004 0.6596 -0.4546 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1733 1.5410 0.2527 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7109 1.5904 -0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6511 1.4802 -0.3270 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7853 0.5128 -0.1545 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4536 0.4321 1.0672 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1711 -0.3055 -1.2160 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5081 -0.4671 1.2271 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2253 -1.2047 -1.0560 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8939 -1.2854 0.1656 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2573 -2.3564 -1.7513 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5101 -2.2172 -1.2721 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0461 -3.2161 0.9645 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7926 -3.3554 0.4820 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0403 -0.3840 1.9287 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8645 -0.9370 0.7356 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6011 -0.5416 1.1463 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1867 1.1339 -0.4201 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9356 0.5385 -1.5119 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4758 1.7380 1.2885 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1023 2.5072 -0.2572 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5981 1.8188 -1.3692 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8055 2.3609 0.3086 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1608 1.0629 1.9023 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6565 -0.2535 -2.1718 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0283 -0.5304 2.1784 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5255 -1.8424 -1.8823 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7147 -1.9856 0.2902 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 11 2 0 0 0 0
3 5 1 0 0 0 0
3 9 1 0 0 0 0
3 25 1 0 0 0 0
4 8 1 0 0 0 0
4 10 1 0 0 0 0
4 11 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
6 7 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 10 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 28 1 0 0 0 0
10 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 14 2 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
14 32 1 0 0 0 0
15 17 2 0 0 0 0
15 33 1 0 0 0 0
16 18 2 0 0 0 0
16 34 1 0 0 0 0
17 18 1 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
benzyl 4,7-diazaspiro[2.5]octane-7-carboxylate
4.2 InChl
InChI=1S/C14H18N2O2/c17-13(18-10-12-4-2-1-3-5-12)16-9-8-15-14(11-16)6-7-14/h1-5,15H,6-11H2
4.3 InChlKey
FTSCFSJJJUMAKO-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC12CN(CCN2)C(=O)OCC3=CC=CC=C3
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
