3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 49 0 1 0 0 0 0 0999 V2000
0.2016 1.8940 2.1969 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6638 -1.2791 -0.1076 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4338 -0.8907 0.2398 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8811 0.8683 -0.1981 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1378 1.9703 0.0407 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9300 2.0124 -0.0903 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8311 3.2454 -0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2409 1.9948 -1.1068 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1623 1.9454 0.9892 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0356 2.8066 -0.8941 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2359 1.3566 -0.4861 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5604 1.8686 0.1076 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5628 -0.4707 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0302 0.4510 -0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4347 -2.6800 0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1816 -0.3596 1.0791 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3156 -0.0554 -1.3138 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4506 -3.1599 -0.9849 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7782 -3.3903 -0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8670 -2.8954 1.4832 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6183 -1.6767 0.9363 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7523 -1.3725 -1.4567 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9037 -2.1831 -0.3316 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3523 4.1394 -0.4770 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1511 3.4683 0.9588 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3598 2.8933 -1.7190 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3238 1.1045 -1.7367 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9217 3.4226 -0.7191 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7859 2.8592 -1.9609 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8248 1.2666 0.4330 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7039 0.7584 -1.2733 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9920 2.5109 -0.6682 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8897 2.2646 1.0755 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9600 0.0223 2.0722 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2000 0.5657 -2.1981 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7166 -2.7618 -1.9711 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4084 -2.8880 -0.7995 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4622 -4.2544 -1.0507 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2108 -3.1966 -1.0581 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5007 -3.0136 0.6634 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6846 -4.4732 0.0611 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8074 -2.6495 1.5891 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4134 -2.3001 2.2240 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9527 -3.9499 1.7718 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7350 -2.3082 1.8122 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9738 -1.7671 -2.4440 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2431 -3.2087 -0.4430 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 2 0 0 0 0
2 13 1 0 0 0 0
2 15 1 0 0 0 0
3 13 2 0 0 0 0
4 6 1 0 0 0 0
4 11 1 0 0 0 0
4 13 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 12 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
7 10 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
10 11 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 14 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
15 18 1 0 0 0 0
15 19 1 0 0 0 0
15 20 1 0 0 0 0
16 21 1 0 0 0 0
16 34 1 0 0 0 0
17 22 2 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
21 23 2 0 0 0 0
21 45 1 0 0 0 0
22 23 1 0 0 0 0
22 46 1 0 0 0 0
23 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl 2-benzyl-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate
4.2 InChl
InChI=1S/C18H24N2O3/c1-17(2,3)23-16(22)20-11-7-10-18(20)13-19(15(18)21)12-14-8-5-4-6-9-14/h4-6,8-9H,7,10-13H2,1-3H3
4.3 InChlKey
SGZSHVUSFGUOCM-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CCCC12CN(C2=O)CC3=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
