3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 63 0 1 0 0 0 0 0999 V2000
-5.3760 -1.0944 3.2236 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.4823 -3.7075 -0.5678 F 0 0 0 0 0 0 0 0 0 0 0 0
2.0600 3.3939 -0.1457 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2948 1.9279 0.6536 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2736 0.2022 -2.3497 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9706 1.9543 1.4370 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2771 1.6481 -1.0313 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2274 0.3124 -1.0091 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2306 2.2580 -1.2708 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3249 1.1102 -0.2061 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1904 0.6212 1.9283 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1915 -0.5164 1.0950 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0887 -0.4233 -0.3914 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1475 2.2640 0.3428 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8728 2.6018 -1.6016 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9647 2.0183 -0.5271 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0372 -1.2099 -1.2317 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4353 0.4228 3.3018 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3539 -1.8022 1.6426 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5962 3.0625 2.1596 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6931 4.1084 -1.7056 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6161 -0.8557 3.8355 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5633 -1.9688 3.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8263 1.0697 -1.6784 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3116 -1.4886 -0.7527 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6362 -1.6549 -2.4856 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2572 0.9630 -1.1872 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4953 -0.2276 -0.2967 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1984 -2.2239 -1.5395 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5230 -2.3900 -3.2723 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8041 -2.6749 -2.7993 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8852 -1.4345 -0.8603 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3211 -0.1012 1.0744 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5412 -1.2046 1.8989 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1057 -2.5376 -0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9335 -2.4228 1.3442 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8471 0.5442 0.6019 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6298 2.1432 -2.5676 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4814 1.7918 -2.0155 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4548 1.2570 3.9988 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3184 -2.6901 1.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6175 2.7975 2.4511 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9914 3.3008 3.0400 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6479 3.9592 1.5349 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7389 2.8841 -0.6532 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9193 4.6025 -0.7538 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6617 4.3626 -1.9720 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3588 4.5296 -2.4663 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7854 -0.9782 4.9015 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6917 -2.9641 3.4225 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5714 1.8761 -0.6666 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9014 0.9044 -2.0742 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6645 -1.1249 0.2078 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6409 -1.4533 -2.8717 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1986 -2.4390 -1.1746 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2157 -2.7424 -4.2526 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4949 -3.2462 -3.4125 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0203 -1.5355 -1.9334 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0136 0.8426 1.5157 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1049 -3.2817 1.9861 H 0 0 0 0 0 0 0 0 0 0 0 0
1 34 1 0 0 0 0
2 35 1 0 0 0 0
3 14 2 0 0 0 0
4 16 2 0 0 0 0
5 24 2 0 0 0 0
6 11 1 0 0 0 0
6 14 1 0 0 0 0
6 20 1 0 0 0 0
7 10 1 0 0 0 0
7 16 1 0 0 0 0
7 39 1 0 0 0 0
8 10 1 0 0 0 0
8 13 2 0 0 0 0
9 15 1 0 0 0 0
9 24 1 0 0 0 0
9 45 1 0 0 0 0
10 14 1 0 0 0 0
10 37 1 0 0 0 0
11 12 1 0 0 0 0
11 18 2 0 0 0 0
12 13 1 0 0 0 0
12 19 2 0 0 0 0
13 17 1 0 0 0 0
15 16 1 0 0 0 0
15 21 1 0 0 0 0
15 38 1 0 0 0 0
17 25 2 0 0 0 0
17 26 1 0 0 0 0
18 22 1 0 0 0 0
18 40 1 0 0 0 0
19 23 1 0 0 0 0
19 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 23 2 0 0 0 0
22 49 1 0 0 0 0
23 50 1 0 0 0 0
24 27 1 0 0 0 0
25 29 1 0 0 0 0
25 53 1 0 0 0 0
26 30 2 0 0 0 0
26 54 1 0 0 0 0
27 28 1 0 0 0 0
27 51 1 0 0 0 0
27 52 1 0 0 0 0
28 32 2 0 0 0 0
28 33 1 0 0 0 0
29 31 2 0 0 0 0
29 55 1 0 0 0 0
30 31 1 0 0 0 0
30 56 1 0 0 0 0
31 57 1 0 0 0 0
32 35 1 0 0 0 0
32 58 1 0 0 0 0
33 34 2 0 0 0 0
33 59 1 0 0 0 0
34 36 1 0 0 0 0
35 36 2 0 0 0 0
36 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide
4.2 InChl
InChI=1S/C27H24F2N4O3/c1-16(30-23(34)14-17-12-19(28)15-20(29)13-17)26(35)32-25-27(36)33(2)22-11-7-6-10-21(22)24(31-25)18-8-4-3-5-9-18/h3-13,15-16,25H,14H2,1-2H3,(H,30,34)(H,32,35)/t16-,25+/m0/s1
4.3 InChlKey
JNGZXGGOCLZBFB-IVCQMTBJSA-N
4.4 Canonical SMILES
CC(C(=O)NC1C(=O)N(C2=CC=CC=C2C(=N1)C3=CC=CC=C3)C)NC(=O)CC4=CC(=CC(=C4)F)F
4.5 lsomeric SMILES
C[C@@H](C(=O)N[C@@H]1C(=O)N(C2=CC=CC=C2C(=N1)C3=CC=CC=C3)C)NC(=O)CC4=CC(=CC(=C4)F)F
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
