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
-3.1695 3.3071 0.9860 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.2330 2.1639 -2.4392 F 0 0 0 0 0 0 0 0 0 0 0 0
3.1976 -2.9982 -0.4836 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6844 -0.2120 -1.1665 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1780 -1.3777 1.9292 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6952 -2.3015 1.5899 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3645 -1.0234 -0.8618 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8091 -1.8338 -0.4418 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7439 -1.9758 -0.7119 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9464 -0.9623 -0.2774 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0624 -0.3315 1.0859 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0002 0.7088 1.2505 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7844 1.2353 0.1041 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2136 -1.7647 -0.5439 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4524 0.4174 -0.8471 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3281 -0.7946 2.1929 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4411 -2.5092 -1.0115 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1721 1.2484 2.5426 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4285 -1.3794 -0.8787 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9121 2.6404 -0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2639 1.0414 -1.8223 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5416 -1.7686 -1.3146 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5082 -0.2339 3.4555 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4329 0.7857 3.6317 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6973 3.2298 -1.0097 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3829 2.4279 -1.9049 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3988 -3.1160 -2.4053 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2688 -1.9149 0.5738 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6727 -1.3253 0.6032 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6833 0.1106 0.1333 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4698 0.4818 -0.9572 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9063 1.0649 0.7900 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9156 2.3905 0.3559 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4789 1.8073 -1.3914 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7019 2.7617 -0.7349 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8392 -0.1839 -1.0427 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9221 -2.8179 -0.2141 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6142 -1.6078 2.0926 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2151 -3.2867 -0.2720 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8982 2.0398 2.7199 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3933 3.3039 0.6698 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7957 0.4572 -2.5698 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4593 -1.2900 -0.9581 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5306 -1.8224 -2.4075 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5278 -2.7918 -0.9270 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9343 -0.6019 4.3007 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5848 1.2202 4.6153 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2826 -1.5860 -1.4801 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7752 4.3109 -1.0715 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1398 -3.9162 -2.5055 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4098 -3.5340 -2.6208 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6140 -2.3640 -3.1731 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0015 2.8755 -2.6770 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3208 -1.9468 -0.0265 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0797 -0.2506 -1.4790 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2896 0.7928 1.6425 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2692 -2.3155 2.1702 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7088 3.7935 -1.0730 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-(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-GMJXKMBTSA-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)NC1C2=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
