3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 45 0 1 0 0 0 0 0999 V2000
-7.1888 -0.9477 -0.5466 Br 0 0 0 0 0 0 0 0 0 0 0 0
6.7232 -1.1791 0.5032 S 0 0 0 0 0 0 0 0 0 0 0 0
3.5805 1.3034 -1.5662 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4243 2.0711 0.5979 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2526 -2.4747 0.7116 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0468 -0.1457 -0.5880 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6877 -0.9529 -0.0576 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2939 1.0642 0.4323 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8165 1.6824 0.6753 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4113 0.2768 -0.7853 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9576 0.2672 -1.4740 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7423 -1.1750 0.4071 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4213 -1.8834 0.1487 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3706 -0.0551 0.1953 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3086 0.4357 -0.7333 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5416 1.3957 0.2368 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9796 -1.3568 0.2712 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1653 -1.2014 -0.4150 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0997 -0.3906 0.1146 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0091 0.9799 0.4060 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4401 0.4911 1.1433 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3574 -0.9513 -0.1752 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1890 1.7418 0.4709 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5118 -0.1700 -0.1551 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4296 1.1746 0.1820 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1758 0.4244 -1.5582 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9489 -0.4551 -2.3000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1764 1.2486 -1.9094 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7037 -0.6706 1.3802 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5445 -1.9159 0.4422 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4909 -2.4925 -0.7612 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1915 -2.5643 0.9755 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9510 -0.3390 1.1667 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3717 -1.0465 -1.4795 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6701 -2.1684 -0.2965 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8508 1.7844 1.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9197 2.5621 1.1756 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3295 1.1100 0.9979 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2334 0.4257 2.2166 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4409 -2.0128 -0.4031 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1486 2.8006 0.7202 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3185 1.7986 0.2216 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 18 1 0 0 0 0
2 21 1 0 0 0 0
3 15 2 0 0 0 0
4 16 2 0 0 0 0
5 17 2 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
6 15 1 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
7 17 1 0 0 0 0
8 14 1 0 0 0 0
8 21 1 0 0 0 0
8 36 1 0 0 0 0
9 16 1 0 0 0 0
9 20 1 0 0 0 0
9 37 1 0 0 0 0
10 11 1 0 0 0 0
10 16 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 13 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 15 1 0 0 0 0
14 18 1 0 0 0 0
14 33 1 0 0 0 0
17 19 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
19 20 2 0 0 0 0
19 22 1 0 0 0 0
20 23 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
22 24 2 0 0 0 0
22 40 1 0 0 0 0
23 25 2 0 0 0 0
23 41 1 0 0 0 0
24 25 1 0 0 0 0
25 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4aR)-9-bromo-3-[(4S)-1,3-thiazolidine-4-carbonyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
4.2 InChl
InChI=1S/C16H17BrN4O3S/c17-9-1-2-11-10(5-9)15(23)21-4-3-20(6-13(21)14(22)19-11)16(24)12-7-25-8-18-12/h1-2,5,12-13,18H,3-4,6-8H2,(H,19,22)/t12-,13-/m1/s1
4.3 InChlKey
HCNJVJOJBUFTTR-CHWSQXEVSA-N
4.4 Canonical SMILES
C1CN2[C@H](CN1C(=O)[C@H]3CSCN3)C(=O)NC4=C(C2=O)C=C(C=C4)Br
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
