3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 1 0 0 0 0 0999 V2000
3.7905 2.1494 0.9829 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5850 -0.7826 -2.7595 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7615 3.3712 0.8461 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7402 -2.7288 -0.8779 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7564 0.9739 -1.3146 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2376 -0.0607 1.0096 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4250 1.4828 -0.5078 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6725 1.5547 0.0055 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3915 3.0498 -0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0524 3.3571 -0.7422 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0006 1.2552 0.6718 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6892 -1.3422 -0.4858 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4906 -1.2067 0.6603 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6642 -0.3672 -1.6041 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1485 2.7573 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9845 -2.5401 -0.7006 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6150 -2.3012 1.5334 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0837 -3.5985 0.2012 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9090 -3.4836 1.3126 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4570 0.6067 -0.0952 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5914 -0.6448 -0.6963 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3403 0.9950 0.9123 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6089 -1.5082 -0.2901 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3579 0.1317 1.3184 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4921 -1.1200 0.7174 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8935 1.0514 0.5881 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1861 3.5631 -0.6334 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3940 3.4731 0.9361 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0946 4.4445 -0.7580 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0504 3.0446 -1.7930 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8113 1.6048 -2.1089 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0071 -0.2132 1.6574 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3606 -2.6715 -1.5821 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2490 -2.2335 2.4156 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8282 1.1196 -1.2476 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5337 -4.5178 0.0233 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0037 -4.3113 2.0092 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9073 -0.9533 -1.4834 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2997 1.9451 1.4258 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0461 0.4327 2.1030 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2890 -1.7832 1.0430 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4941 -3.1929 -0.4750 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 14 2 0 0 0 0
3 15 2 0 0 0 0
4 23 1 0 0 0 0
4 42 1 0 0 0 0
5 8 1 0 0 0 0
5 14 1 0 0 0 0
5 31 1 0 0 0 0
6 11 1 0 0 0 0
6 13 1 0 0 0 0
6 32 1 0 0 0 0
7 15 1 0 0 0 0
7 20 1 0 0 0 0
7 35 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 26 1 0 0 0 0
9 10 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 15 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 16 2 0 0 0 0
13 17 2 0 0 0 0
16 18 1 0 0 0 0
16 33 1 0 0 0 0
17 19 1 0 0 0 0
17 34 1 0 0 0 0
18 19 2 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
21 38 1 0 0 0 0
22 24 2 0 0 0 0
22 39 1 0 0 0 0
23 25 2 0 0 0 0
24 25 1 0 0 0 0
24 40 1 0 0 0 0
25 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(3-hydroxyphenyl)propanamide
4.2 InChl
InChI=1S/C18H17N3O4/c22-12-5-3-4-11(10-12)19-16(23)9-8-15-18(25)20-14-7-2-1-6-13(14)17(24)21-15/h1-7,10,15,22H,8-9H2,(H,19,23)(H,20,25)(H,21,24)/t15-/m1/s1
4.3 InChlKey
AEHGORRZXVTLQV-OAHLLOKOSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C(=O)N[C@@H](C(=O)N2)CCC(=O)NC3=CC(=CC=C3)O
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
