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
10.3706 0.0400 0.0934 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7.6677 -1.1901 0.0860 S 0 0 0 0 0 0 0 0 0 0 0 0
1.8007 0.9011 -1.0879 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6550 0.2553 0.6213 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1775 2.4808 -0.9718 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2817 -2.0192 -0.7746 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8614 -2.1152 0.1217 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2981 0.1823 -0.6724 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8699 0.0545 0.2606 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8777 -0.1062 0.6485 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9156 -0.4881 -0.7495 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4959 -1.0087 -0.8148 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5350 -0.6071 0.6361 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7022 0.1501 -0.4373 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4969 1.3024 -0.9014 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4467 0.0871 0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5198 1.2819 0.7382 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3460 -1.0689 -0.2248 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4338 1.3375 -0.4195 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7214 -1.1006 0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8092 1.3060 -0.1892 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8077 0.9980 1.4836 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6586 -1.0445 -0.1213 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1017 -1.0151 0.3701 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9866 -0.9173 0.3825 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2963 -0.2505 0.4005 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5494 1.0542 0.6445 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9479 1.3169 0.5731 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6725 0.1833 0.2769 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5453 -0.9839 -1.4969 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2838 -1.4411 -1.7993 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3001 -1.7492 -0.0341 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5338 -1.6503 0.9700 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9770 -0.0122 1.3677 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8505 1.8283 1.4115 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7345 1.8919 -0.1475 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8183 -2.0171 -0.2266 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9992 2.3146 -0.5810 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1702 -2.0655 0.2159 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3442 2.2505 -0.2077 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9964 0.8809 0.8466 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3127 1.9346 1.7394 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6322 0.4428 2.4129 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7250 -1.4956 -0.3917 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1627 -1.6259 1.2787 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8184 1.8199 0.8661 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3939 2.2907 0.7318 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-[[(5S)-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-/m0/s1
4.3 InChlKey
KGFYHTZWPPHNLQ-AWEZNQCLSA-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
