3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 35 0 0 0 0 0 0 0999 V2000
2.6621 1.0390 2.2396 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.1920 -0.9304 -0.2082 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.1727 3.7759 -0.9542 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5258 1.5394 -0.6165 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3584 2.0626 0.3298 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7941 -0.0687 0.2301 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0521 0.3255 -0.1780 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3914 0.7857 0.1606 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0694 -2.0256 0.4698 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8317 -1.4452 0.6457 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4867 -3.4137 0.7623 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6991 0.1576 -0.1560 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8623 2.7263 0.7464 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8777 2.7307 -0.3717 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0031 -4.4135 -0.2920 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7800 0.2211 0.7231 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8282 -0.5115 -1.3731 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9903 -0.3845 0.3852 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0385 -1.1171 -1.7111 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1196 -1.0536 -0.8319 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0222 -1.9910 1.0288 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0827 -3.7122 1.7380 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5772 -3.4930 0.8507 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3874 1.5385 -1.1534 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6252 3.7673 0.9935 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2864 2.2863 1.6569 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4077 -4.1696 -1.2800 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3273 -5.4254 -0.0295 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9103 -4.4136 -0.3652 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9991 -0.5653 -2.0742 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8424 -0.3442 1.0590 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1397 -1.6368 -2.6594 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0620 -1.5250 -1.0953 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 7 1 0 0 0 0
2 9 1 0 0 0 0
3 14 2 0 0 0 0
4 7 1 0 0 0 0
4 14 1 0 0 0 0
4 24 1 0 0 0 0
5 8 2 0 0 0 0
5 13 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
8 12 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
10 21 1 0 0 0 0
11 15 1 0 0 0 0
11 22 1 0 0 0 0
11 23 1 0 0 0 0
12 16 1 0 0 0 0
12 17 2 0 0 0 0
13 14 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
16 18 2 0 0 0 0
17 19 1 0 0 0 0
17 30 1 0 0 0 0
18 20 1 0 0 0 0
18 31 1 0 0 0 0
19 20 2 0 0 0 0
19 32 1 0 0 0 0
20 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-(2-chlorophenyl)-7-ethyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one
4.2 InChl
InChI=1S/C15H13ClN2OS/c1-2-9-7-11-14(10-5-3-4-6-12(10)16)17-8-13(19)18-15(11)20-9/h3-7H,2,8H2,1H3,(H,18,19)
4.3 InChlKey
NDWDXZCLEWQSMO-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC1=CC2=C(S1)NC(=O)CN=C2C3=CC=CC=C3Cl
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
