3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 54 0 1 0 0 0 0 0999 V2000
-8.1393 2.6022 0.5006 S 0 0 0 0 0 0 0 0 0 0 0 0
-6.0118 -2.2931 0.4248 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7444 0.6439 -2.4338 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6938 -1.5417 1.5151 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7020 3.6747 1.1688 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4853 0.2346 -1.0180 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7360 -2.1935 0.4686 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4399 -0.0342 0.2017 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9361 2.0302 0.1388 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0244 -0.1026 0.2792 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4363 0.4468 0.4394 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9837 -1.6156 0.3613 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1922 -0.4361 -0.4281 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4698 -1.5839 0.3331 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1553 0.1947 -1.3645 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4501 1.9653 0.3116 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8822 0.0744 -0.4593 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1456 -0.5535 0.2427 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4116 -2.2299 0.9955 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1166 -1.7132 0.9607 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7840 0.2834 0.5463 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0008 -0.1988 -0.1254 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5878 -0.5411 0.8164 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0592 0.7044 -0.3127 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6958 1.5542 0.9667 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1607 -1.5116 -0.5880 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2441 0.3119 -0.9434 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8133 2.5166 0.7718 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3447 -1.9064 -1.2190 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7530 2.2147 -1.1547 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3842 -0.9968 -1.3963 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3793 0.3168 1.0610 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0894 -0.0051 -0.3177 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8315 0.1458 1.4186 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1241 0.5949 -1.7209 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7302 -3.1685 0.7589 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8404 2.4072 1.1071 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0433 2.3180 -0.6406 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6554 0.9617 -1.0484 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5941 -3.1355 1.5715 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6264 -2.2674 1.5170 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5439 0.8074 -0.3618 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8200 1.9441 1.4772 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3693 -2.2475 -0.4723 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7194 2.6598 -0.0113 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0597 1.0161 -1.0854 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4526 -2.9278 -1.5733 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3016 -1.3079 -1.8871 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7618 2.6228 -1.2626 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8067 1.1351 -1.3118 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1172 2.6693 -1.9188 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 30 1 0 0 0 0
2 12 2 0 0 0 0
3 15 2 0 0 0 0
4 23 2 0 0 0 0
5 28 2 0 0 0 0
6 10 1 0 0 0 0
6 15 1 0 0 0 0
6 35 1 0 0 0 0
7 12 1 0 0 0 0
7 14 1 0 0 0 0
7 36 1 0 0 0 0
8 18 1 0 0 0 0
8 23 1 0 0 0 0
8 42 1 0 0 0 0
9 24 1 0 0 0 0
9 28 1 0 0 0 0
9 45 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 32 1 0 0 0 0
11 16 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
13 17 1 0 0 0 0
14 19 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 18 2 0 0 0 0
17 39 1 0 0 0 0
18 20 1 0 0 0 0
19 20 2 0 0 0 0
19 40 1 0 0 0 0
20 41 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
21 25 2 0 0 0 0
22 24 1 0 0 0 0
22 26 2 0 0 0 0
24 27 2 0 0 0 0
25 28 1 0 0 0 0
25 43 1 0 0 0 0
26 29 1 0 0 0 0
26 44 1 0 0 0 0
27 31 1 0 0 0 0
27 46 1 0 0 0 0
29 31 2 0 0 0 0
29 47 1 0 0 0 0
30 49 1 0 0 0 0
30 50 1 0 0 0 0
30 51 1 0 0 0 0
31 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(3S)-3-(2-methylsulfanylethyl)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-7-yl]-2-oxo-1H-quinoline-4-carboxamide
4.2 InChl
InChI=1S/C22H20N4O4S/c1-31-9-8-18-22(30)25-17-7-6-12(10-15(17)21(29)26-18)23-20(28)14-11-19(27)24-16-5-3-2-4-13(14)16/h2-7,10-11,18H,8-9H2,1H3,(H,23,28)(H,24,27)(H,25,30)(H,26,29)/t18-/m0/s1
4.3 InChlKey
YUWYAMNPLZTYIQ-SFHVURJKSA-N
4.4 Canonical SMILES
CSCC[C@H]1C(=O)NC2=C(C=C(C=C2)NC(=O)C3=CC(=O)NC4=CC=CC=C43)C(=O)N1
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
