3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 49 0 1 0 0 0 0 0999 V2000
-1.1712 0.4909 3.2426 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6316 2.8925 -2.0504 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1904 -0.3307 -0.9619 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7451 0.8190 0.3766 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1467 -1.2337 1.7541 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9299 3.3383 -0.3916 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3663 -0.2329 0.2499 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6620 -2.0184 -0.0049 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4294 1.0666 0.9197 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2873 2.5192 1.3559 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4046 3.4702 0.1701 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2739 0.1010 2.0776 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5832 1.6838 -1.1772 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1027 3.1309 -1.2074 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3559 3.1984 -0.8934 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1379 -1.3817 -0.5419 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3199 -1.8545 0.4979 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0979 -0.2589 -0.4007 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9312 1.2108 0.2380 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2027 -2.0957 -1.7518 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6336 -3.0686 0.3215 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4774 -3.2734 -1.9254 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7019 -3.7667 -0.8840 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6109 -1.3023 0.6410 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5895 -0.7117 -0.1293 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4319 -2.3927 0.4750 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6714 0.8182 0.1679 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0668 2.7769 2.0852 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3313 2.6581 1.8742 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2797 4.5040 0.5142 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3943 3.4108 -0.2956 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4564 1.5319 0.5099 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4601 1.5832 -1.8280 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8072 1.0294 -1.5947 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8834 3.7981 -0.8269 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8814 3.4260 -2.2389 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8084 -1.8338 2.5027 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7686 1.7737 0.6644 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0765 1.2657 0.9205 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0707 3.6309 0.5703 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8318 -1.7529 -2.5703 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0144 -3.4734 1.1199 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5363 -3.8148 -2.8649 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1487 -4.6930 -1.0074 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6008 -1.1928 1.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3809 -0.0661 -0.4846 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2003 -3.4277 0.6798 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 15 2 0 0 0 0
3 18 2 0 0 0 0
4 9 1 0 0 0 0
4 18 1 0 0 0 0
4 32 1 0 0 0 0
5 12 1 0 0 0 0
5 17 1 0 0 0 0
5 37 1 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
6 40 1 0 0 0 0
7 19 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 25 2 0 0 0 0
8 26 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 27 1 0 0 0 0
10 11 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 15 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
13 14 1 0 0 0 0
13 19 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 20 2 0 0 0 0
17 21 2 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
20 22 1 0 0 0 0
20 41 1 0 0 0 0
21 23 1 0 0 0 0
21 42 1 0 0 0 0
22 23 2 0 0 0 0
22 43 1 0 0 0 0
23 44 1 0 0 0 0
24 26 2 0 0 0 0
24 45 1 0 0 0 0
25 46 1 0 0 0 0
26 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(3-imidazol-1-ylpropyl)propanamide
4.2 InChl
InChI=1S/C18H21N5O3/c24-16(20-8-3-10-23-11-9-19-12-23)7-6-15-18(26)21-14-5-2-1-4-13(14)17(25)22-15/h1-2,4-5,9,11-12,15H,3,6-8,10H2,(H,20,24)(H,21,26)(H,22,25)/t15-/m0/s1
4.3 InChlKey
PJHOMOAAALTFJD-HNNXBMFYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C(=O)N[C@H](C(=O)N2)CCC(=O)NCCCN3C=CN=C3
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
