3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 54 0 1 0 0 0 0 0999 V2000
-8.0756 -0.9895 0.7403 F 0 0 0 0 0 0 0 0 0 0 0 0
8.0214 -1.5209 0.0792 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.0322 0.2289 -0.2921 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8625 -0.3372 -1.6312 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9741 5.6412 0.5184 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5096 -1.0962 0.5000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2059 -0.7077 0.0290 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6576 0.3494 -0.6830 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3634 -2.1118 -0.1882 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8489 -2.1530 0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5963 -1.0492 -0.6028 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2207 1.7650 -0.3619 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6162 -0.6846 -0.4807 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0655 -1.0330 -0.2427 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1955 2.2033 0.9620 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1557 2.6293 -1.3901 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5137 -0.2551 0.8249 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9721 -1.7962 -0.9783 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2064 3.5058 1.2579 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5575 3.9318 -1.0942 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9165 -1.2043 0.3928 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8684 -0.2402 1.1567 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3268 -1.7814 -0.6465 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5829 4.3700 0.2299 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7750 -1.0033 0.4210 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6679 -1.6391 1.4845 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5518 -0.8762 -0.8049 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0545 -1.7457 1.3789 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9386 -0.9827 -0.9107 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6899 -1.4174 0.1812 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1947 -0.5205 1.1106 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6161 0.2023 -1.7711 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1746 -2.8445 0.4255 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2212 -2.4204 -1.2325 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9625 -2.0123 1.2333 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2599 -3.1398 -0.0924 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5054 -1.1986 -1.6872 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4983 1.5514 1.7766 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1414 2.3025 -2.4263 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1304 -1.3598 1.4069 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8266 0.3383 1.4220 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6349 -2.4079 -1.8108 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2187 3.8361 2.2932 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8496 4.6006 -1.8993 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2174 0.3629 1.9897 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0329 -2.3760 -1.2187 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1854 -1.8981 2.4235 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0380 -0.5323 -1.6916 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9313 5.7731 1.4812 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6400 -2.0844 2.2285 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4350 -0.7276 -1.8425 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 30 1 0 0 0 0
3 8 1 0 0 0 0
3 11 1 0 0 0 0
4 13 2 0 0 0 0
5 24 1 0 0 0 0
5 49 1 0 0 0 0
6 13 1 0 0 0 0
6 21 1 0 0 0 0
6 40 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 31 1 0 0 0 0
8 12 1 0 0 0 0
8 32 1 0 0 0 0
9 10 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 11 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 14 1 0 0 0 0
11 37 1 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
15 19 1 0 0 0 0
15 38 1 0 0 0 0
16 20 2 0 0 0 0
16 39 1 0 0 0 0
17 22 1 0 0 0 0
17 41 1 0 0 0 0
18 23 2 0 0 0 0
18 42 1 0 0 0 0
19 24 2 0 0 0 0
19 43 1 0 0 0 0
20 24 1 0 0 0 0
20 44 1 0 0 0 0
21 26 2 0 0 0 0
21 27 1 0 0 0 0
22 25 2 0 0 0 0
22 45 1 0 0 0 0
23 25 1 0 0 0 0
23 46 1 0 0 0 0
26 28 1 0 0 0 0
26 47 1 0 0 0 0
27 29 2 0 0 0 0
27 48 1 0 0 0 0
28 30 2 0 0 0 0
28 50 1 0 0 0 0
29 30 1 0 0 0 0
29 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R,6S)-N,6-bis(4-fluorophenyl)-2-(4-hydroxyphenyl)oxane-3-carboxamide
4.2 InChl
InChI=1S/C24H21F2NO3/c25-17-5-1-15(2-6-17)22-14-13-21(23(30-22)16-3-11-20(28)12-4-16)24(29)27-19-9-7-18(26)8-10-19/h1-12,21-23,28H,13-14H2,(H,27,29)/t21-,22+,23+/m1/s1
4.3 InChlKey
IBDXWUJVRNPFPE-VJBWXMMDSA-N
4.4 Canonical SMILES
C1CC(OC(C1C(=O)NC2=CC=C(C=C2)F)C3=CC=C(C=C3)O)C4=CC=C(C=C4)F
4.5 lsomeric SMILES
C1C[C@H](O[C@H]([C@@H]1C(=O)NC2=CC=C(C=C2)F)C3=CC=C(C=C3)O)C4=CC=C(C=C4)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
