3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 0 0 0 0 0 0999 V2000
4.6234 -0.5709 -1.0997 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.3020 2.9942 -0.2468 S 0 0 0 0 0 0 0 0 0 0 0 0
2.0278 -3.6052 -0.1998 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9846 -2.0965 2.1316 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9145 0.4182 0.2173 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2235 1.8545 0.9531 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9169 -0.8703 -1.9096 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7000 0.0181 -0.9437 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5336 -2.2284 -1.3138 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5801 -0.6008 1.2066 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3464 -2.1669 -0.3798 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3677 -1.4041 0.8055 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1925 -2.9040 -0.6969 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4381 1.6857 0.3362 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2362 -1.3955 1.6385 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9235 -2.8833 0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9018 -2.1288 1.3062 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5481 3.1175 1.1747 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3619 3.5070 0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4329 2.4810 -0.2660 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6567 2.5839 0.3767 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1744 1.4543 -1.1608 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6471 1.6362 0.1181 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1647 0.5066 -1.4192 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4011 0.5974 -0.7798 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0235 -0.3439 -2.2684 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5545 -1.0525 -2.7839 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0698 0.8646 -1.5254 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5889 -0.5101 -0.5769 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3021 -2.9042 -2.1471 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3839 -2.6824 -0.7900 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4413 -1.2664 1.3414 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4195 -0.1155 2.1774 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1674 -3.4977 -1.6085 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2409 -0.8166 2.5598 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7117 1.0373 1.2531 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0505 2.9840 2.0840 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2626 3.9173 1.3898 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2240 3.6694 -0.9007 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8333 4.4735 0.2324 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8625 -4.0624 -1.0422 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6811 -2.6550 1.7448 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8569 3.3879 1.0790 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2162 1.3739 -1.6661 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6055 1.7193 0.6240 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9585 -0.2977 -2.1210 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 14 2 0 0 0 0
3 16 1 0 0 0 0
3 41 1 0 0 0 0
4 17 1 0 0 0 0
4 42 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 14 1 0 0 0 0
6 14 1 0 0 0 0
6 18 1 0 0 0 0
6 36 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 11 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 12 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 12 1 0 0 0 0
11 13 2 0 0 0 0
12 15 2 0 0 0 0
13 16 1 0 0 0 0
13 34 1 0 0 0 0
15 17 1 0 0 0 0
15 35 1 0 0 0 0
16 17 2 0 0 0 0
18 19 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
19 20 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
21 43 1 0 0 0 0
22 24 2 0 0 0 0
22 44 1 0 0 0 0
23 25 2 0 0 0 0
23 45 1 0 0 0 0
24 25 1 0 0 0 0
24 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[2-(4-chlorophenyl)ethyl]-7,8-dihydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide
4.2 InChl
InChI=1S/C19H21ClN2O2S/c20-16-5-3-13(4-6-16)7-8-21-19(25)22-9-1-2-14-10-17(23)18(24)11-15(14)12-22/h3-6,10-11,23-24H,1-2,7-9,12H2,(H,21,25)
4.3 InChlKey
DRCMAZOSEIMCHM-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC2=CC(=C(C=C2CN(C1)C(=S)NCCC3=CC=C(C=C3)Cl)O)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
