3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 50 0 1 0 0 0 0 0999 V2000
5.1621 -0.8811 1.4664 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6753 1.0121 -2.7408 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3214 -3.7572 0.8515 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1836 -0.5239 -1.1331 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9653 1.0435 1.2330 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2387 -1.9574 -0.6540 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4060 1.2418 -0.4946 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8449 -0.2791 1.0119 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6574 1.5394 -0.1132 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1097 -1.0312 0.2175 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3098 -2.5413 0.2414 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2317 -3.2863 -0.5422 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1854 -0.2967 0.9924 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3079 1.6951 -0.5289 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9569 1.8779 0.7036 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7263 0.7037 -1.5508 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8182 -3.0543 -0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3053 2.5984 -0.9248 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6279 3.0009 1.4825 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0567 -1.4270 -0.4457 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9594 3.6802 -0.1166 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6295 3.8886 1.0822 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9108 -2.0181 0.4854 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4792 -0.3128 -1.1709 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6098 -0.3807 -0.0339 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1873 -1.4949 0.6913 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7557 0.2102 -0.9651 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9303 0.1601 0.1788 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8764 0.5900 0.7990 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1455 -0.7675 0.6649 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3024 -2.8894 1.2822 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2909 -2.8083 -0.1721 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4239 -4.3645 -0.4741 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2801 -3.0459 -1.6107 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5317 -1.1463 -1.8565 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5610 1.4631 1.9429 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7909 2.4810 -1.8762 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1327 3.1820 2.4297 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7909 -1.4699 -1.3560 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1831 4.3699 -0.4342 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3764 4.7397 1.7074 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6567 -2.8820 1.0830 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8234 0.1558 -1.9002 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8358 -1.9724 1.4220 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0391 1.0781 -1.5530 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9701 1.8195 -1.2032 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8172 0.5296 1.3254 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 16 2 0 0 0 0
3 17 2 0 0 0 0
4 10 1 0 0 0 0
4 16 1 0 0 0 0
4 35 1 0 0 0 0
5 13 1 0 0 0 0
5 15 1 0 0 0 0
5 36 1 0 0 0 0
6 17 1 0 0 0 0
6 20 1 0 0 0 0
6 39 1 0 0 0 0
7 9 1 0 0 0 0
7 28 1 0 0 0 0
7 46 1 0 0 0 0
8 28 2 0 0 0 0
8 29 1 0 0 0 0
9 29 2 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 30 1 0 0 0 0
11 12 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 17 1 0 0 0 0
12 33 1 0 0 0 0
12 34 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
18 21 1 0 0 0 0
18 37 1 0 0 0 0
19 22 1 0 0 0 0
19 38 1 0 0 0 0
20 23 2 0 0 0 0
20 24 1 0 0 0 0
21 22 2 0 0 0 0
21 40 1 0 0 0 0
22 41 1 0 0 0 0
23 26 1 0 0 0 0
23 42 1 0 0 0 0
24 27 2 0 0 0 0
24 43 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
25 28 1 0 0 0 0
26 44 1 0 0 0 0
27 45 1 0 0 0 0
29 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-[4-(1H-1,2,4-triazol-5-yl)phenyl]propanamide
4.2 InChl
InChI=1S/C20H18N6O3/c27-17(23-13-7-5-12(6-8-13)18-21-11-22-26-18)10-9-16-20(29)24-15-4-2-1-3-14(15)19(28)25-16/h1-8,11,16H,9-10H2,(H,23,27)(H,24,29)(H,25,28)(H,21,22,26)/t16-/m0/s1
4.3 InChlKey
RHQQBCOEKGCGFP-INIZCTEOSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C(=O)N[C@H](C(=O)N2)CCC(=O)NC3=CC=C(C=C3)C4=NC=NN4
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
