3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 39 0 1 0 0 0 0 0999 V2000
-3.2016 0.9245 2.4323 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.5597 -2.2712 -1.4723 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4986 -1.1282 0.8380 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1080 -1.6132 1.3238 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8412 2.8370 -0.5896 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5329 0.4229 -1.3582 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8110 0.0545 -0.7316 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5496 1.9352 -1.7053 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2863 0.6511 0.4535 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5013 1.7075 1.1903 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2602 2.9672 0.3613 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7679 -0.1265 -0.6340 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5986 -0.9288 -1.3626 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5267 0.2441 0.9769 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8281 -1.3167 -0.8325 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9899 0.5324 -0.7482 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6632 -1.2832 0.1353 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2919 -0.7307 0.3383 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1132 0.0318 -0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7866 -1.7836 0.7936 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0115 -1.1261 0.6810 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5692 -0.0789 -2.3380 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3245 2.1039 -2.4642 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3898 2.2304 -2.1926 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9782 2.0279 2.1192 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4512 1.2752 1.5232 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1768 3.3009 -0.1408 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0209 3.7693 1.0548 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0443 3.7617 -0.9706 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2477 -1.4020 -2.2777 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1186 1.4207 -1.3570 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7320 -1.8315 0.2346 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0662 0.5452 -0.1855 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6953 -2.6883 1.3888 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3794 -2.4171 -0.9686 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6733 -0.6257 1.6522 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8567 -2.4176 1.8095 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
2 15 1 0 0 0 0
2 35 1 0 0 0 0
3 18 1 0 0 0 0
3 36 1 0 0 0 0
4 21 1 0 0 0 0
4 37 1 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
5 29 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 22 1 0 0 0 0
7 9 1 0 0 0 0
7 13 2 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 14 2 0 0 0 0
10 11 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 16 2 0 0 0 0
12 17 1 0 0 0 0
13 15 1 0 0 0 0
13 30 1 0 0 0 0
14 18 1 0 0 0 0
15 18 2 0 0 0 0
16 19 1 0 0 0 0
16 31 1 0 0 0 0
17 20 2 0 0 0 0
17 32 1 0 0 0 0
19 21 2 0 0 0 0
19 33 1 0 0 0 0
20 21 1 0 0 0 0
20 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
9-chloro-5-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol
4.2 InChl
InChI=1S/C16H16ClNO3/c17-15-11-5-6-18-8-13(9-1-3-10(19)4-2-9)12(11)7-14(20)16(15)21/h1-4,7,13,18-21H,5-6,8H2
4.3 InChlKey
TVURRHSHRRELCG-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CNCC(C2=CC(=C(C(=C21)Cl)O)O)C3=CC=C(C=C3)O
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
