3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 53 0 1 0 0 0 0 0999 V2000
-2.3296 -5.7117 -0.7078 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.3118 3.1344 0.2011 S 0 0 0 0 0 0 0 0 0 0 0 0
4.1893 0.3151 -0.2763 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8008 3.2041 -2.3934 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6843 0.5803 1.4523 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3885 0.4083 -0.6267 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1212 3.0301 -1.1772 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8709 1.7699 -0.4502 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8140 1.0283 0.1676 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3832 1.7442 -0.6609 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9587 -0.5835 0.5294 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8062 0.0714 -0.2843 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9170 2.3172 -0.3130 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8821 0.7721 1.0958 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1902 2.6972 -1.4504 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7563 1.8312 1.2131 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0695 0.8251 0.3174 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1841 -1.3608 -0.3884 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4327 0.1642 1.7749 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1508 -1.0447 -0.3062 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0768 -1.7719 0.9100 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0568 -0.4927 1.8572 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9712 1.9494 2.0502 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2200 -1.7490 -1.2384 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5024 -2.3182 0.3626 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5740 -3.0944 -1.3370 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8565 -3.6638 0.2642 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8924 -4.0518 -0.5857 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6767 2.1307 0.5689 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8122 2.7457 -0.5440 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6057 1.4000 -1.6796 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5371 3.8345 -1.6365 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6601 0.3218 2.5316 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2300 -0.3963 2.2774 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8309 1.1510 1.5113 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7920 -1.7394 0.2461 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8132 -1.5397 -1.2240 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7583 -0.1887 -0.6218 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6914 -2.6012 1.2803 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5110 -2.1344 0.0438 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3535 -1.5655 1.7029 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0988 -0.8798 2.2156 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6663 -0.3397 2.7548 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5625 -1.2516 1.2542 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6994 1.9934 3.1102 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5588 2.8447 1.8211 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6267 1.0846 1.9013 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7565 -1.0152 -1.8343 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3054 -2.0281 1.0297 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3825 -3.3824 -2.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3168 -4.3987 0.8559 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 1 0 0 0 0
2 13 1 0 0 0 0
2 16 1 0 0 0 0
3 11 1 0 0 0 0
3 17 1 0 0 0 0
4 15 2 0 0 0 0
5 17 2 0 0 0 0
6 8 1 0 0 0 0
6 12 2 0 0 0 0
7 13 1 0 0 0 0
7 15 1 0 0 0 0
7 32 1 0 0 0 0
8 10 1 0 0 0 0
8 15 1 0 0 0 0
8 29 1 0 0 0 0
9 12 1 0 0 0 0
9 13 2 0 0 0 0
9 14 1 0 0 0 0
10 17 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 19 1 0 0 0 0
11 20 1 0 0 0 0
11 21 1 0 0 0 0
12 18 1 0 0 0 0
14 16 2 0 0 0 0
14 22 1 0 0 0 0
16 23 1 0 0 0 0
18 24 2 0 0 0 0
18 25 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
24 26 1 0 0 0 0
24 48 1 0 0 0 0
25 27 2 0 0 0 0
25 49 1 0 0 0 0
26 28 2 0 0 0 0
26 50 1 0 0 0 0
27 28 1 0 0 0 0
27 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl 2-[(3S)-5-(4-chlorophenyl)-6,7-dimethyl-2-oxo-1,3-dihydrothieno[2,3-e][1,4]diazepin-3-yl]acetate
4.2 InChl
InChI=1S/C21H23ClN2O3S/c1-11-12(2)28-20-17(11)18(13-6-8-14(22)9-7-13)23-15(19(26)24-20)10-16(25)27-21(3,4)5/h6-9,15H,10H2,1-5H3,(H,24,26)/t15-/m0/s1
4.3 InChlKey
PKKLUYDBOVKXJD-HNNXBMFYSA-N
4.4 Canonical SMILES
CC1=C(SC2=C1C(=NC(C(=O)N2)CC(=O)OC(C)(C)C)C3=CC=C(C=C3)Cl)C
4.5 lsomeric SMILES
CC1=C(SC2=C1C(=N[C@H](C(=O)N2)CC(=O)OC(C)(C)C)C3=CC=C(C=C3)Cl)C
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
