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
7.4054 -2.6033 0.9824 F 0 0 0 0 0 0 0 0 0 0 0 0
8.1574 1.9934 0.1288 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.9516 1.7981 2.4378 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3890 1.0389 -1.5816 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6983 -1.2804 -2.0075 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6309 -0.4266 0.5953 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7549 1.2121 1.0928 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1151 1.1836 0.6179 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1852 1.4476 -0.7067 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4335 0.6402 0.4023 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5246 -0.8580 0.5335 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7140 -1.4835 0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8076 -0.7128 -0.5391 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3871 1.2687 1.4104 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3136 0.5195 -0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5049 -1.6233 1.1282 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1037 1.9787 0.0804 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8384 -2.8752 0.3011 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1902 1.3396 -0.4064 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4146 -1.2648 -1.6938 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4365 1.0937 -0.6829 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6748 1.9768 1.9383 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6488 -2.9988 1.2960 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8172 -3.6251 0.8856 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5039 -0.6628 -2.3202 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0222 0.5129 -1.8068 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0347 3.4942 -0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8659 0.2796 -0.3829 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9777 -0.0410 -1.3732 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3222 -0.1341 -0.6907 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1347 0.9955 -0.5934 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7513 -1.3499 -0.1583 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9930 -1.4360 0.4713 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3765 0.9092 0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8056 -0.3066 0.5685 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7203 0.9458 -0.6114 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8547 1.4491 1.5638 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5883 -1.1590 1.4822 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2757 1.6968 1.1261 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7462 -3.3969 0.0036 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0391 -2.1931 -2.1226 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8599 2.0346 -0.3390 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6266 1.4471 2.0466 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8282 2.9653 1.4947 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2570 2.1184 2.9396 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8532 -3.5766 1.7569 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9394 -4.6954 1.0225 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4120 1.9247 -1.5745 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9463 -1.1182 -3.2009 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2204 3.8931 0.5889 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9724 3.9518 0.3076 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8561 3.8133 -1.0584 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8737 0.9890 -2.2836 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0331 0.7126 -2.1672 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8108 1.9486 -1.0026 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1333 -2.2419 -0.2101 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8916 -1.1615 -2.5377 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7724 -0.3738 1.0584 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-[[(2R)-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-AETJINEWSA-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
