3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 38 0 1 0 0 0 0 0999 V2000
2.4404 -2.3466 0.5215 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1685 0.2035 -0.1897 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3279 1.4662 -1.3902 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4337 -1.4527 -0.1225 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0268 -0.1526 0.1177 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9902 1.0293 0.9528 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4522 0.0078 -0.0495 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3033 1.6781 0.5156 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4871 0.7183 0.4182 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2888 -0.3863 -0.6110 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0841 -1.3663 0.1421 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0869 0.5898 -0.5665 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2509 0.8940 -0.8238 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5497 0.3533 -0.3018 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1557 -0.7210 -0.9437 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1352 0.9310 0.8193 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3629 -1.2240 -0.4585 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3424 0.4279 1.3045 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9562 -0.6496 0.6656 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1189 0.5675 1.9402 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2580 1.8366 1.0853 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6254 0.3415 -1.0790 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5574 2.4638 1.2378 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1590 2.1815 -0.4486 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3687 1.3045 0.1312 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6985 0.2875 1.4045 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8773 0.0024 -1.5482 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2552 -0.8495 -0.8381 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8651 -2.3631 0.0063 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6888 -0.8358 0.7895 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1920 0.7556 -1.9106 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1767 1.9687 -0.6156 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7013 -1.1775 -1.8186 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6648 1.7691 1.3259 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8406 -2.0633 -0.9554 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8042 0.8746 2.1801 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8959 -1.0413 1.0437 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 12 1 0 0 0 0
2 13 1 0 0 0 0
3 12 2 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
4 29 1 0 0 0 0
5 7 1 0 0 0 0
5 12 1 0 0 0 0
5 30 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 11 1 0 0 0 0
7 22 1 0 0 0 0
8 9 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 25 1 0 0 0 0
9 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
13 14 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 17 1 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 19 2 0 0 0 0
17 35 1 0 0 0 0
18 19 1 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
benzyl N-(2-oxoazepan-3-yl)carbamate
4.2 InChl
InChI=1S/C14H18N2O3/c17-13-12(8-4-5-9-15-13)16-14(18)19-10-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10H2,(H,15,17)(H,16,18)
4.3 InChlKey
ZFWYCTUOFGJWRJ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCNC(=O)C(C1)NC(=O)OCC2=CC=CC=C2
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
