3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 50 0 1 0 0 0 0 0999 V2000
-1.9373 -4.3925 2.5370 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.8873 -1.9882 1.0757 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.3977 2.6879 0.9593 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5651 -0.8916 0.1842 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9375 1.9054 2.5083 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8458 -0.7702 -2.1278 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3815 -0.6884 -2.5081 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3561 2.0710 0.2208 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9629 0.1717 0.0263 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7889 0.2950 -0.4466 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4683 2.7131 -0.4733 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0248 2.6340 -0.9217 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3084 1.5341 -0.9449 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0152 1.5935 0.1721 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1783 2.1740 1.3398 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6046 0.6577 0.0763 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7453 0.1752 1.2692 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6685 1.5576 -1.0431 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6137 1.1605 1.3393 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9813 1.0887 -1.0910 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9265 0.6915 1.2913 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2373 0.2150 1.0094 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4799 -0.4614 -1.1170 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9784 -0.7421 -1.0872 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3600 -0.7337 -1.2810 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8721 -1.9656 -0.6087 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4131 -3.0780 -1.2019 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0384 -4.0387 -0.2187 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2444 -3.5754 1.0621 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9302 3.6517 -0.7970 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9089 2.0353 -1.8296 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6162 3.6374 -1.0883 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3784 1.5196 -2.0371 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3222 1.6206 -0.5389 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4829 1.0455 1.8803 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4902 -0.7463 1.8065 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2272 1.9021 -1.9726 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1395 1.1536 2.3113 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4914 1.1297 -2.0477 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3697 0.3405 2.2182 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7845 0.1478 0.5585 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7890 0.1186 1.9497 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5471 1.1509 0.5290 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1562 -1.6718 -1.6380 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4849 0.0646 -1.6305 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3335 -3.2355 -2.2697 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6385 -5.0188 -0.4462 H 0 0 0 0 0 0 0 0 0 0 0 0
1 29 1 0 0 0 0
2 26 1 0 0 0 0
2 29 1 0 0 0 0
3 11 1 0 0 0 0
3 15 1 0 0 0 0
4 22 1 0 0 0 0
4 24 1 0 0 0 0
5 15 2 0 0 0 0
6 23 2 0 0 0 0
7 25 2 0 0 0 0
8 12 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
9 16 1 0 0 0 0
9 17 1 0 0 0 0
9 23 1 0 0 0 0
10 13 1 0 0 0 0
10 25 1 0 0 0 0
10 41 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 18 2 0 0 0 0
14 19 1 0 0 0 0
16 20 2 0 0 0 0
16 21 1 0 0 0 0
17 22 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 20 1 0 0 0 0
18 37 1 0 0 0 0
19 21 2 0 0 0 0
19 38 1 0 0 0 0
20 39 1 0 0 0 0
21 40 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
23 24 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
27 28 1 0 0 0 0
27 46 1 0 0 0 0
28 29 2 0 0 0 0
28 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-chloro-N-[[(5R)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
4.2 InChl
InChI=1S/C19H18ClN3O5S/c20-16-6-5-15(29-16)18(25)21-9-14-10-23(19(26)28-14)13-3-1-12(2-4-13)22-7-8-27-11-17(22)24/h1-6,14H,7-11H2,(H,21,25)/t14-/m1/s1
4.3 InChlKey
KGFYHTZWPPHNLQ-CQSZACIVSA-N
4.4 Canonical SMILES
C1COCC(=O)N1C2=CC=C(C=C2)N3CC(OC3=O)CNC(=O)C4=CC=C(S4)Cl
4.5 lsomeric SMILES
C1COCC(=O)N1C2=CC=C(C=C2)N3C[C@H](OC3=O)CNC(=O)C4=CC=C(S4)Cl
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
