3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 60 0 1 0 0 0 0 0999 V2000
4.4559 2.5645 2.5574 F 0 0 0 0 0 0 0 0 0 0 0 0
6.5110 2.1552 -1.6896 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.2794 -2.5654 -1.4052 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2912 -1.1767 1.5319 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9324 -1.8279 -1.3859 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4886 -0.9197 -0.2945 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9613 -1.9351 -0.2687 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3809 -2.7447 0.6751 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0026 -0.9406 -0.1877 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7350 0.3146 -0.9770 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5831 1.4202 -0.7598 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6471 1.3904 0.2762 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3010 -1.5569 -0.6926 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5570 0.3132 0.4532 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7295 0.3849 -1.9584 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0412 -3.1468 0.3359 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3896 2.5703 -1.5537 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1136 -1.9705 0.6102 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7924 2.5271 1.1088 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5992 0.4582 1.3975 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7511 -1.5984 -0.5972 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5518 1.5386 -2.7187 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3842 2.6309 -2.5190 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8134 2.6321 2.0511 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7247 1.6000 2.1876 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6140 -4.3724 1.1286 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2270 -2.1097 -0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5742 -1.7950 0.3944 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8960 -0.3242 0.4083 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5662 0.2385 -0.6687 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5178 0.4474 1.4980 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8160 1.8100 1.5109 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8644 1.6011 -0.6556 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4893 2.3868 0.4341 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1028 -0.6993 0.8776 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0163 -2.6277 -1.0104 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0774 -0.4618 -2.1556 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0175 -3.3847 -0.7343 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0326 3.4404 -1.4335 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0986 3.3627 1.0254 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3204 -0.3382 1.5667 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0405 -2.2121 0.2614 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6401 -2.2599 -1.4617 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5317 -0.8686 -0.8345 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2285 1.5782 -3.4728 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2570 3.5296 -3.1151 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8960 3.5214 2.6684 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5274 1.6722 2.9154 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6820 -2.8703 1.6372 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6179 -4.1705 2.2059 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4001 -4.6823 0.8547 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2920 -5.2124 0.9445 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3328 -2.3408 -0.1818 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6485 -2.1940 1.4135 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8614 -0.3637 -1.5231 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9911 0.0080 2.3403 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7214 3.4475 0.4442 H 0 0 0 0 0 0 0 0 0 0 0 0
1 32 1 0 0 0 0
2 33 1 0 0 0 0
3 13 2 0 0 0 0
4 18 2 0 0 0 0
5 27 2 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
6 21 1 0 0 0 0
7 9 1 0 0 0 0
7 18 1 0 0 0 0
7 36 1 0 0 0 0
8 16 1 0 0 0 0
8 27 1 0 0 0 0
8 49 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 35 1 0 0 0 0
10 11 1 0 0 0 0
10 15 2 0 0 0 0
11 12 1 0 0 0 0
11 17 2 0 0 0 0
12 14 1 0 0 0 0
12 19 2 0 0 0 0
14 20 2 0 0 0 0
15 22 1 0 0 0 0
15 37 1 0 0 0 0
16 18 1 0 0 0 0
16 26 1 0 0 0 0
16 38 1 0 0 0 0
17 23 1 0 0 0 0
17 39 1 0 0 0 0
19 24 1 0 0 0 0
19 40 1 0 0 0 0
20 25 1 0 0 0 0
20 41 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
22 23 2 0 0 0 0
22 45 1 0 0 0 0
23 46 1 0 0 0 0
24 25 2 0 0 0 0
24 47 1 0 0 0 0
25 48 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
30 33 1 0 0 0 0
30 55 1 0 0 0 0
31 32 2 0 0 0 0
31 56 1 0 0 0 0
32 34 1 0 0 0 0
33 34 2 0 0 0 0
34 57 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-[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]propanamide
4.2 InChl
InChI=1S/C26H23F2N3O3/c1-15(29-23(32)13-16-11-17(27)14-18(28)12-16)25(33)30-24-21-9-4-3-7-19(21)20-8-5-6-10-22(20)31(2)26(24)34/h3-12,14-15,24H,13H2,1-2H3,(H,29,32)(H,30,33)/t15-,24-/m0/s1
4.3 InChlKey
QSHGISMANBKLQL-OWJWWREXSA-N
4.4 Canonical SMILES
CC(C(=O)NC1C2=CC=CC=C2C3=CC=CC=C3N(C1=O)C)NC(=O)CC4=CC(=CC(=C4)F)F
4.5 lsomeric SMILES
C[C@@H](C(=O)N[C@H]1C2=CC=CC=C2C3=CC=CC=C3N(C1=O)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
