3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 1 0 0 0 0 0999 V2000
5.4053 0.1540 0.0079 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.1849 -1.1484 1.2908 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2273 2.4155 -2.6575 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6115 0.1693 -2.7102 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6326 1.8336 1.7091 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0903 1.2480 -0.0639 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3772 1.3119 -0.5462 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7039 -0.1112 -0.2713 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2328 1.7520 1.3442 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3773 0.3398 0.0713 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1779 -1.2447 0.3523 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0688 -0.7775 0.8634 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4230 1.2025 -2.0854 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7955 -0.2715 -1.1379 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7457 0.6045 -0.1666 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7390 -2.5076 0.1434 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0932 -1.5824 1.3927 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3474 -1.5340 -1.3645 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7583 -0.2079 0.3466 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8188 -2.6518 -0.7240 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4305 -1.3059 1.1274 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7949 2.3117 3.0784 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6437 1.9537 -0.7038 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7567 2.3165 -0.3024 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7851 2.7521 1.4169 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7019 1.1258 2.0678 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2235 0.5867 -1.6503 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1224 2.4623 1.0731 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0187 1.4683 -0.7727 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3423 -3.3786 0.6579 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8457 -2.4346 2.0221 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1914 -1.6432 -2.0395 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2533 -3.6324 -0.8938 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2011 -1.9492 1.5432 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8606 2.3545 3.3238 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3790 3.3166 3.2046 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3197 1.6329 3.7939 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2533 2.3669 -3.6369 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 11 1 0 0 0 0
2 12 1 0 0 0 0
3 13 1 0 0 0 0
3 38 1 0 0 0 0
4 13 2 0 0 0 0
5 9 1 0 0 0 0
5 22 1 0 0 0 0
5 28 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
6 23 1 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
7 24 1 0 0 0 0
8 11 1 0 0 0 0
8 14 2 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 12 2 0 0 0 0
10 15 1 0 0 0 0
11 16 2 0 0 0 0
12 17 1 0 0 0 0
14 18 1 0 0 0 0
14 27 1 0 0 0 0
15 19 2 0 0 0 0
15 29 1 0 0 0 0
16 20 1 0 0 0 0
16 30 1 0 0 0 0
17 21 2 0 0 0 0
17 31 1 0 0 0 0
18 20 2 0 0 0 0
18 32 1 0 0 0 0
19 21 1 0 0 0 0
20 33 1 0 0 0 0
21 34 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5S,6S)-3-chloro-6-(methylaminomethyl)-5,6-dihydrobenzo[b][1]benzoxepine-5-carboxylic acid
4.2 InChl
InChI=1S/C17H16ClNO3/c1-19-9-13-11-4-2-3-5-14(11)22-15-7-6-10(18)8-12(15)16(13)17(20)21/h2-8,13,16,19H,9H2,1H3,(H,20,21)/t13-,16-/m1/s1
4.3 InChlKey
FDEBVKYOGYXKFY-CZUORRHYSA-N
4.4 Canonical SMILES
CNCC1C(C2=C(C=CC(=C2)Cl)OC3=CC=CC=C13)C(=O)O
4.5 lsomeric SMILES
CNC[C@H]1[C@@H](C2=C(C=CC(=C2)Cl)OC3=CC=CC=C13)C(=O)O
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
