3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 35 0 1 0 0 0 0 0999 V2000
-1.2022 -2.1219 -0.3317 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7438 0.0134 -1.0934 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5493 -1.5679 0.7230 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2547 1.9840 0.9557 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5062 0.5383 1.3854 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0390 2.1872 0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8104 -0.4057 0.2159 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1282 1.4159 -1.2547 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5214 -0.9330 -0.4223 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5383 -0.3748 -1.6686 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6603 -0.2443 -0.6796 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3652 0.9553 -0.5794 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9980 -1.3221 0.1387 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4077 1.0770 0.3394 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0404 -1.2005 1.0574 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7453 -0.0009 1.1578 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1233 2.5958 1.8568 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1488 2.3710 0.4507 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6451 0.1739 1.9608 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3580 0.5599 2.0784 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9736 3.2574 -0.1751 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1288 1.9267 0.6069 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4343 0.0774 -0.5424 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1403 1.4623 -1.6706 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4687 1.8860 -1.9930 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7382 0.2088 -2.5752 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4763 -1.4180 -2.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8084 -2.1720 -0.0565 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4254 -1.2592 1.1429 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1131 1.8022 -1.2118 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4645 -2.2657 0.0693 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9566 2.0109 0.4175 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3044 -2.0402 1.6937 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5572 0.0936 1.8729 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 2 0 0 0 0
2 8 1 0 0 0 0
2 9 1 0 0 0 0
2 10 1 0 0 0 0
3 7 1 0 0 0 0
3 28 1 0 0 0 0
3 29 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 17 1 0 0 0 0
4 18 1 0 0 0 0
5 7 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 8 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 9 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
10 11 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
12 14 1 0 0 0 0
12 30 1 0 0 0 0
13 15 2 0 0 0 0
13 31 1 0 0 0 0
14 16 2 0 0 0 0
14 32 1 0 0 0 0
15 16 1 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S)-3-amino-1-benzylazepan-2-one
4.2 InChl
InChI=1S/C13H18N2O/c14-12-8-4-5-9-15(13(12)16)10-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10,14H2/t12-/m0/s1
4.3 InChlKey
WUBFFASJCUPUCX-LBPRGKRZSA-N
4.4 Canonical SMILES
C1CCN(C(=O)C(C1)N)CC2=CC=CC=C2
4.5 lsomeric SMILES
C1CCN(C(=O)[C@H](C1)N)CC2=CC=CC=C2
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
