3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 52 0 1 0 0 0 0 0999 V2000
-7.7900 -0.8596 -1.0293 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.6580 -1.5291 -0.8462 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7876 -0.4255 1.9424 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9695 0.5845 0.2308 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2247 -0.4846 -0.1430 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5590 -0.5050 1.0335 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4121 0.2523 0.2260 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5981 1.5137 -0.6251 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4362 2.4703 -0.5123 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5995 -0.6871 0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9528 -1.5085 0.2199 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8070 -0.7765 0.7526 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2568 -0.9874 0.2414 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3180 -1.7551 -0.2945 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4404 3.4604 0.4702 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6419 2.3642 -1.3909 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6988 -2.7687 -0.3225 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5308 0.2790 0.7834 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7623 -1.3000 1.1261 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0440 -3.0215 -0.8363 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7424 -3.5237 -0.8495 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6219 -1.2339 -0.2729 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6336 4.3445 0.5741 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7159 3.2481 -1.2871 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8324 0.7812 0.7965 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7117 4.2384 -0.3046 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8759 0.0262 0.2695 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8587 -0.6377 0.3211 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8630 -1.5588 -0.3206 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3329 0.5369 1.2820 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7381 1.2426 -1.6807 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5250 2.0274 -0.3370 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1511 -0.8135 -1.1019 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4344 0.2340 1.7190 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2737 3.5512 1.1619 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6580 1.5984 -2.1618 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6927 -3.1809 -0.3370 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7509 0.9147 1.1931 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5638 -2.3018 0.7343 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0685 -1.3630 2.1734 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8443 -3.6293 -1.2535 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5444 -4.5052 -1.2704 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4529 -1.8064 -0.6796 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6309 5.1149 1.3397 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5560 3.1645 -1.9703 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0304 1.7639 1.2146 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5485 4.9259 -0.2232 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8887 0.4182 0.2791 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3534 -2.2351 -1.0113 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3857 -2.1276 0.4523 H 0 0 0 0 0 0 0 0 0 0 0 0
1 29 1 0 0 0 0
2 10 2 0 0 0 0
3 12 2 0 0 0 0
4 28 2 0 0 0 0
5 7 1 0 0 0 0
5 12 1 0 0 0 0
5 33 1 0 0 0 0
6 10 1 0 0 0 0
6 19 1 0 0 0 0
6 34 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 30 1 0 0 0 0
8 9 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 15 2 0 0 0 0
9 16 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 17 2 0 0 0 0
13 14 1 0 0 0 0
13 18 2 0 0 0 0
14 20 1 0 0 0 0
14 22 2 0 0 0 0
15 23 1 0 0 0 0
15 35 1 0 0 0 0
16 24 2 0 0 0 0
16 36 1 0 0 0 0
17 21 1 0 0 0 0
17 37 1 0 0 0 0
18 25 1 0 0 0 0
18 38 1 0 0 0 0
19 28 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
20 21 2 0 0 0 0
20 41 1 0 0 0 0
21 42 1 0 0 0 0
22 27 1 0 0 0 0
22 43 1 0 0 0 0
23 26 2 0 0 0 0
23 44 1 0 0 0 0
24 26 1 0 0 0 0
24 45 1 0 0 0 0
25 27 2 0 0 0 0
25 46 1 0 0 0 0
26 47 1 0 0 0 0
27 48 1 0 0 0 0
28 29 1 0 0 0 0
29 49 1 0 0 0 0
29 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(2S)-1-[(3-fluoro-2-oxopropyl)amino]-1-oxo-3-phenylpropan-2-yl]naphthalene-1-carboxamide
4.2 InChl
InChI=1S/C23H21FN2O3/c24-14-18(27)15-25-23(29)21(13-16-7-2-1-3-8-16)26-22(28)20-12-6-10-17-9-4-5-11-19(17)20/h1-12,21H,13-15H2,(H,25,29)(H,26,28)/t21-/m0/s1
4.3 InChlKey
VMVOHHPQIAPYHG-NRFANRHFSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)CC(C(=O)NCC(=O)CF)NC(=O)C2=CC=CC3=CC=CC=C32
4.5 lsomeric SMILES
C1=CC=C(C=C1)C[C@@H](C(=O)NCC(=O)CF)NC(=O)C2=CC=CC3=CC=CC=C32
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
