3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 39 0 1 0 0 0 0 0999 V2000
0.9919 0.3540 0.2230 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3498 2.1805 0.5949 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6639 0.9021 -0.7906 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2187 0.0406 0.3846 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6194 0.3694 0.5587 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3374 -0.7621 1.3053 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9545 -1.8406 0.4160 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2071 0.7690 -0.7978 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3269 -1.4369 -0.1239 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3173 -0.3462 -1.1926 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2097 0.9747 0.4183 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1433 1.2055 0.2325 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3706 0.3725 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0513 -0.1767 1.0926 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8308 0.1475 -1.2912 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1925 -0.9508 0.8819 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9717 -0.6267 -1.5021 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6526 -1.1759 -0.4155 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6557 1.2506 1.2139 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6361 -1.2392 2.0028 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1261 -0.3275 1.9337 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0951 -2.7402 1.0285 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2775 -2.1214 -0.3987 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7862 1.7476 -1.0662 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8685 0.0952 -1.5964 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8019 -2.3269 -0.5558 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9702 -1.1249 0.7090 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8831 -0.7305 -2.1242 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3623 -0.1103 -1.4287 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9182 1.6149 -1.4758 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9685 -0.9223 0.1793 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2114 1.7253 1.1962 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0497 1.9634 -0.5553 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7014 -0.0102 2.1079 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3079 0.5683 -2.1460 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7223 -1.3789 1.7278 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3298 -0.8024 -2.5123 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5408 -1.7789 -0.5798 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 8 1 0 0 0 0
3 10 1 0 0 0 0
3 30 1 0 0 0 0
4 5 1 0 0 0 0
4 11 1 0 0 0 0
4 31 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 19 1 0 0 0 0
6 7 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 9 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 24 1 0 0 0 0
8 25 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 32 1 0 0 0 0
12 33 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 34 1 0 0 0 0
15 17 2 0 0 0 0
15 35 1 0 0 0 0
16 18 2 0 0 0 0
16 36 1 0 0 0 0
17 18 1 0 0 0 0
17 37 1 0 0 0 0
18 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
benzyl N-(azepan-3-yl)carbamate
4.2 InChl
InChI=1S/C14H20N2O2/c17-14(16-13-8-4-5-9-15-10-13)18-11-12-6-2-1-3-7-12/h1-3,6-7,13,15H,4-5,8-11H2,(H,16,17)
4.3 InChlKey
MOANXMDVDCOFBM-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCNCC(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
