3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 41 0 1 0 0 0 0 0999 V2000
8.0547 0.2223 0.9596 I 0 0 0 0 0 0 0 0 0 0 0 0
6.0275 -2.1172 0.1131 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.1360 -0.3120 -1.1842 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4310 -1.9454 -1.0408 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4599 2.6356 -0.0155 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9914 -1.6754 0.8364 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9418 0.3156 -0.5652 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3225 0.6247 0.4424 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2406 1.0576 -0.7711 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1930 1.5369 -0.6949 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9637 1.1136 0.5675 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1381 -0.7639 -0.9229 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4047 1.4334 0.1654 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6756 -0.7003 0.5873 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5625 0.5412 0.1183 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1217 -0.7490 0.3734 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3234 0.2903 -0.2213 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8908 0.8244 -0.1243 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9861 -1.8241 0.3995 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0262 -0.9184 -0.2181 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9865 1.4740 0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7851 -0.2496 -0.1036 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3372 -1.5610 0.1559 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3795 -0.9432 0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3398 1.4493 0.4531 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0363 0.2407 0.4548 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7982 1.6153 -1.5320 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4932 2.0199 -1.6318 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3471 2.2233 0.1426 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9953 2.1450 0.9354 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4517 0.4886 1.3084 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2356 1.8323 -0.3233 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6422 -2.8321 0.5991 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5787 -1.8714 -0.4665 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4888 2.4384 0.1206 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8414 -0.0737 -0.2894 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0546 -2.3775 0.1663 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8326 2.3838 0.7097 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
2 24 1 0 0 0 0
3 9 1 0 0 0 0
3 12 1 0 0 0 0
4 12 2 0 0 0 0
5 13 2 0 0 0 0
6 14 2 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
7 17 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
15 16 1 0 0 0 0
15 18 2 0 0 0 0
16 19 2 0 0 0 0
17 20 2 0 0 0 0
17 21 1 0 0 0 0
18 22 1 0 0 0 0
18 32 1 0 0 0 0
19 23 1 0 0 0 0
19 33 1 0 0 0 0
20 24 1 0 0 0 0
20 34 1 0 0 0 0
21 25 2 0 0 0 0
21 35 1 0 0 0 0
22 23 2 0 0 0 0
22 36 1 0 0 0 0
23 37 1 0 0 0 0
24 26 2 0 0 0 0
25 26 1 0 0 0 0
25 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[[(5S)-3-(3-fluoro-4-iodophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]isoindole-1,3-dione
4.2 InChl
InChI=1S/C18H12FIN2O4/c19-14-7-10(5-6-15(14)20)21-8-11(26-18(21)25)9-22-16(23)12-3-1-2-4-13(12)17(22)24/h1-7,11H,8-9H2/t11-/m1/s1
4.3 InChlKey
IUJTWPHWOKKSQM-LLVKDONJSA-N
4.4 Canonical SMILES
C1C(OC(=O)N1C2=CC(=C(C=C2)I)F)CN3C(=O)C4=CC=CC=C4C3=O
4.5 lsomeric SMILES
C1[C@@H](OC(=O)N1C2=CC(=C(C=C2)I)F)CN3C(=O)C4=CC=CC=C4C3=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
