3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 49 0 1 0 0 0 0 0999 V2000
5.4023 2.4569 0.7899 F 0 0 0 0 0 0 0 0 0 0 0 0
0.3527 -1.0608 2.5396 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3656 -1.3570 -0.5928 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4100 -2.0382 1.4673 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1738 0.7156 0.2496 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1523 0.3366 0.4106 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4271 0.5872 0.1846 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8062 -1.0403 -0.3372 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1378 -0.2921 0.3036 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3752 0.3630 -0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3949 -2.1198 0.4612 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3693 -1.1338 1.5438 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3973 1.4481 -0.1017 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7403 -1.2538 -1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0064 -3.3703 0.2862 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3026 -2.5148 -1.5584 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9492 -3.5684 -0.7224 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4950 1.4072 0.7580 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2558 2.5039 -1.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3358 -0.2527 -0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4512 2.4220 0.7172 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2117 3.5188 -1.0430 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3095 3.4778 -0.1832 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7858 0.3571 -0.1339 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7506 1.3135 0.1827 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1603 -0.8289 -0.7654 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0899 1.0838 -0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4996 -1.0585 -1.0804 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4644 -0.1022 -0.7639 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1238 -0.9263 -0.5910 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4297 -2.7631 2.1803 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0588 -0.4413 -2.0125 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7288 -4.2143 0.9143 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2056 1.2387 0.8728 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0309 -2.6687 -2.3493 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3988 -4.5472 -0.8607 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6159 0.5936 1.4686 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4069 2.5458 -1.6797 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3053 2.3908 1.3874 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1020 4.3406 -1.7446 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2313 1.4736 0.6430 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0539 4.2680 -0.2149 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4737 -1.6161 -1.0424 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8409 1.8284 0.1142 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7926 -1.9816 -1.5722 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5071 -0.2810 -1.0092 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 12 2 0 0 0 0
3 20 2 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
4 31 1 0 0 0 0
5 9 1 0 0 0 0
5 10 2 0 0 0 0
6 9 1 0 0 0 0
6 20 1 0 0 0 0
6 34 1 0 0 0 0
7 20 1 0 0 0 0
7 24 1 0 0 0 0
7 41 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 14 2 0 0 0 0
9 12 1 0 0 0 0
9 30 1 0 0 0 0
10 13 1 0 0 0 0
11 15 2 0 0 0 0
13 18 2 0 0 0 0
13 19 1 0 0 0 0
14 16 1 0 0 0 0
14 32 1 0 0 0 0
15 17 1 0 0 0 0
15 33 1 0 0 0 0
16 17 2 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
18 21 1 0 0 0 0
18 37 1 0 0 0 0
19 22 2 0 0 0 0
19 38 1 0 0 0 0
21 23 2 0 0 0 0
21 39 1 0 0 0 0
22 23 1 0 0 0 0
22 40 1 0 0 0 0
23 42 1 0 0 0 0
24 25 1 0 0 0 0
24 26 2 0 0 0 0
25 27 2 0 0 0 0
26 28 1 0 0 0 0
26 43 1 0 0 0 0
27 29 1 0 0 0 0
27 44 1 0 0 0 0
28 29 2 0 0 0 0
28 45 1 0 0 0 0
29 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(2-fluorophenyl)-3-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]urea
4.2 InChl
InChI=1S/C22H17FN4O2/c23-16-11-5-7-13-18(16)25-22(29)27-20-21(28)24-17-12-6-4-10-15(17)19(26-20)14-8-2-1-3-9-14/h1-13,20H,(H,24,28)(H2,25,27,29)/t20-/m0/s1
4.3 InChlKey
MTPVBMVUENFFLL-FQEVSTJZSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C2=NC(C(=O)NC3=CC=CC=C32)NC(=O)NC4=CC=CC=C4F
4.5 lsomeric SMILES
C1=CC=C(C=C1)C2=N[C@H](C(=O)NC3=CC=CC=C32)NC(=O)NC4=CC=CC=C4F
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
