3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 61 0 1 0 0 0 0 0999 V2000
-3.1661 3.3009 0.9793 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.2276 2.1505 -2.4460 F 0 0 0 0 0 0 0 0 0 0 0 0
3.1935 -3.0013 -0.4722 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6842 -0.2109 -1.1657 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1827 -1.3587 1.9293 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7015 -2.2887 1.5967 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3638 -1.0298 -0.8568 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8069 -1.8330 -0.4365 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7463 -1.9707 -0.7065 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9454 -0.9628 -0.2745 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0613 -0.3271 1.0865 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0007 0.7122 1.2480 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7866 1.2332 0.1003 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2115 -1.7681 -0.5371 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4539 0.4109 -0.8474 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3258 -0.7852 2.1948 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4443 -2.5067 -1.0045 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1726 1.2561 2.5384 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4301 -1.3779 -0.8747 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9167 2.6377 -0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2667 1.0300 -1.8246 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5402 -1.7785 -1.3059 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5059 -0.2204 3.4554 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4320 0.7985 3.6285 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7032 3.2223 -1.0203 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3880 2.4161 -1.9122 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4028 -3.1173 -2.3967 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2729 -1.9046 0.5784 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6757 -1.3120 0.6037 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6833 0.1221 0.1288 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4675 0.4723 -0.9580 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9057 1.0592 0.7893 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9126 2.3833 0.3509 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4744 1.7965 -1.3965 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6969 2.7520 -0.7421 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8399 -0.1871 -1.0428 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9184 -2.8166 -0.2061 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6107 -1.5977 2.0968 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2196 -3.2825 -0.2627 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8999 2.0470 2.7133 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3985 3.3045 0.6582 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7979 0.4421 -2.5698 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5298 -1.8366 -2.3987 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5245 -2.8001 -0.9144 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4582 -1.2998 -0.9506 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9310 -0.5845 4.3016 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5839 1.2363 4.6106 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2838 -1.5825 -1.4764 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7827 4.3031 -1.0859 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6168 -2.3671 -3.1666 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4144 -3.5374 -2.6110 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1450 -3.9166 -2.4949 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0077 2.8600 -2.6856 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3234 -1.9369 -0.0231 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0766 -0.2624 -1.4761 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2919 0.7869 1.6430 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2754 -2.2955 2.1738 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7022 3.7828 -1.0835 H 0 0 0 0 0 0 0 0 0 0 0 0
1 33 1 0 0 0 0
2 34 1 0 0 0 0
3 14 2 0 0 0 0
4 19 2 0 0 0 0
5 29 1 0 0 0 0
5 57 1 0 0 0 0
6 28 2 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
7 22 1 0 0 0 0
8 10 1 0 0 0 0
8 19 1 0 0 0 0
8 37 1 0 0 0 0
9 17 1 0 0 0 0
9 28 1 0 0 0 0
9 48 1 0 0 0 0
10 11 1 0 0 0 0
10 14 1 0 0 0 0
10 36 1 0 0 0 0
11 12 1 0 0 0 0
11 16 2 0 0 0 0
12 13 1 0 0 0 0
12 18 2 0 0 0 0
13 15 1 0 0 0 0
13 20 2 0 0 0 0
15 21 2 0 0 0 0
16 23 1 0 0 0 0
16 38 1 0 0 0 0
17 19 1 0 0 0 0
17 27 1 0 0 0 0
17 39 1 0 0 0 0
18 24 1 0 0 0 0
18 40 1 0 0 0 0
20 25 1 0 0 0 0
20 41 1 0 0 0 0
21 26 1 0 0 0 0
21 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
23 24 2 0 0 0 0
23 46 1 0 0 0 0
24 47 1 0 0 0 0
25 26 2 0 0 0 0
25 49 1 0 0 0 0
26 53 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
27 52 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
29 54 1 0 0 0 0
30 31 2 0 0 0 0
30 32 1 0 0 0 0
31 34 1 0 0 0 0
31 55 1 0 0 0 0
32 33 2 0 0 0 0
32 56 1 0 0 0 0
33 35 1 0 0 0 0
34 35 2 0 0 0 0
35 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-N-[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]propanamide
4.2 InChl
InChI=1S/C26H23F2N3O4/c1-14(29-25(34)23(32)15-11-16(27)13-17(28)12-15)24(33)30-22-20-9-4-3-7-18(20)19-8-5-6-10-21(19)31(2)26(22)35/h3-14,22-23,32H,1-2H3,(H,29,34)(H,30,33)/t14-,22-,23-/m0/s1
4.3 InChlKey
ULSSJYNJIZWPSB-CVRXJBIPSA-N
4.4 Canonical SMILES
CC(C(=O)NC1C2=CC=CC=C2C3=CC=CC=C3N(C1=O)C)NC(=O)C(C4=CC(=CC(=C4)F)F)O
4.5 lsomeric SMILES
C[C@@H](C(=O)N[C@H]1C2=CC=CC=C2C3=CC=CC=C3N(C1=O)C)NC(=O)[C@H](C4=CC(=CC(=C4)F)F)O
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
