3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 50 0 1 0 0 0 0 0999 V2000
-1.7412 3.4546 1.3132 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2711 2.2206 -1.6769 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1407 0.4077 -2.9325 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4505 -1.0493 2.1016 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0699 1.6698 -1.3631 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6602 1.3811 1.0972 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6486 1.8293 0.5826 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5304 1.8730 -0.0383 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5993 2.8946 -0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6972 2.3274 0.8157 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9171 2.2883 -0.5029 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9443 1.2031 0.4530 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9639 -0.2217 1.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3626 -0.3217 -0.7160 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8070 0.0868 0.5527 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8451 0.6037 -1.7543 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0082 -1.1420 0.2818 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5616 -1.6526 -1.1245 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4979 -0.8354 1.3579 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7974 -1.5110 0.8675 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3474 -1.6245 -0.9821 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2073 -2.5659 -0.2924 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6864 -2.1540 0.9446 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9254 -2.3627 0.1892 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4754 -2.4763 -1.6605 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2646 -2.8454 -1.0749 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1944 -1.4775 2.6239 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1597 0.9170 0.3481 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7419 3.3395 0.9296 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3731 3.7323 -0.7358 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7774 2.3083 -2.0970 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6494 1.8198 1.0209 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2640 1.2202 -0.5946 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9793 -0.6296 0.9132 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7501 -0.2057 2.0765 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3000 1.6204 1.8511 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2809 1.9505 1.5217 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2295 -1.9928 -2.1030 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8753 -0.5398 2.3351 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2879 -1.3446 -1.4492 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3531 -3.5909 -0.6197 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2050 -2.8568 1.5899 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0276 -2.6963 0.5836 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7393 -2.8520 -2.6447 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5864 -3.5090 -1.6037 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6345 -1.1258 2.0077 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1696 -2.5613 2.7800 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0786 -1.0114 3.6079 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 11 2 0 0 0 0
3 16 2 0 0 0 0
4 20 1 0 0 0 0
4 27 1 0 0 0 0
5 8 1 0 0 0 0
5 16 1 0 0 0 0
5 31 1 0 0 0 0
6 10 1 0 0 0 0
6 15 1 0 0 0 0
6 36 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 37 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
9 11 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
12 13 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 17 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 18 2 0 0 0 0
15 19 2 0 0 0 0
17 20 1 0 0 0 0
17 21 2 0 0 0 0
18 22 1 0 0 0 0
18 38 1 0 0 0 0
19 23 1 0 0 0 0
19 39 1 0 0 0 0
20 24 2 0 0 0 0
21 25 1 0 0 0 0
21 40 1 0 0 0 0
22 23 2 0 0 0 0
22 41 1 0 0 0 0
23 42 1 0 0 0 0
24 26 1 0 0 0 0
24 43 1 0 0 0 0
25 26 2 0 0 0 0
25 44 1 0 0 0 0
26 45 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-[2-(2-methoxyphenyl)ethyl]acetamide
4.2 InChl
InChI=1S/C20H21N3O4/c1-27-17-9-5-2-6-13(17)10-11-21-18(24)12-16-20(26)22-15-8-4-3-7-14(15)19(25)23-16/h2-9,16H,10-12H2,1H3,(H,21,24)(H,22,26)(H,23,25)
4.3 InChlKey
AQLZZOPSGVAPEA-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=CC=C1CCNC(=O)CC2C(=O)NC3=CC=CC=C3C(=O)N2
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
