3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 62 0 1 0 0 0 0 0999 V2000
3.0526 -3.6634 -4.2780 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.3619 3.5541 -2.5335 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.0048 1.8386 -2.0125 S 0 0 0 0 0 0 0 0 0 0 0 0
3.6376 -3.1843 -1.4068 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.4118 -1.1988 1.0127 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1381 -0.2123 2.6089 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1078 1.2472 1.5421 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2552 1.7196 0.1168 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3984 -2.0990 1.2087 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6579 3.9176 -0.2739 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9575 1.6637 -0.4108 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1744 -1.4220 0.8184 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3919 0.2155 -1.4246 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3442 -1.0458 1.7477 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1810 -1.7861 -0.2755 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7346 -2.2298 -0.2318 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4560 -0.7415 -1.3484 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7734 -1.3275 1.0551 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2011 -0.8695 1.5795 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8758 -1.9455 0.1843 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2983 -0.6160 2.1568 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9715 -1.1399 1.5165 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4966 -1.8516 0.4149 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0740 -0.5221 2.3875 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8851 -0.2889 2.9218 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3760 1.3882 -0.6742 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1374 1.1678 2.5781 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2961 -1.6727 0.8664 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2142 2.2891 -0.8871 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9694 -1.8540 -0.5608 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9395 3.4996 -0.2900 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1652 -1.0794 -1.3676 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3828 2.5956 1.1878 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0965 -1.5847 -2.6980 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7199 4.0649 -0.7624 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8510 -2.7261 -2.8573 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1089 3.2647 -1.7027 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4113 2.6343 0.0919 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8616 -2.6348 -0.3996 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6691 -3.2765 0.0888 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2268 -2.1209 -1.1943 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5171 -1.2211 -2.3308 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3993 -0.2205 -1.1524 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2048 -2.5789 -0.6337 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9381 -0.1079 2.8656 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6252 0.0305 -2.0651 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0216 -2.6637 -0.0709 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3785 0.0631 3.2477 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8487 -0.7470 3.1774 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2548 -0.4181 3.8051 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5114 1.6896 3.4663 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2114 1.6531 2.2495 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5778 3.9638 0.4511 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7007 -0.1465 -1.0688 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4667 3.0719 0.8225 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7792 3.1311 2.0569 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5334 -1.1198 -3.4973 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3167 5.0117 -0.4256 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3267 3.9721 -0.9895 H 0 0 0 0 0 0 0 0 0 0 0 0
1 36 1 0 0 0 0
2 37 1 0 0 0 0
3 29 1 0 0 0 0
3 37 1 0 0 0 0
4 30 1 0 0 0 0
4 36 1 0 0 0 0
5 15 1 0 0 0 0
5 19 1 0 0 0 0
6 19 2 0 0 0 0
7 27 1 0 0 0 0
7 33 1 0 0 0 0
8 26 2 0 0 0 0
9 28 2 0 0 0 0
10 38 1 0 0 0 0
10 59 1 0 0 0 0
11 38 2 0 0 0 0
12 16 1 0 0 0 0
12 18 1 0 0 0 0
12 19 1 0 0 0 0
13 17 1 0 0 0 0
13 26 1 0 0 0 0
13 46 1 0 0 0 0
14 22 1 0 0 0 0
14 25 1 0 0 0 0
14 28 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
20 23 1 0 0 0 0
20 44 1 0 0 0 0
21 24 2 0 0 0 0
21 45 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 47 1 0 0 0 0
24 48 1 0 0 0 0
25 27 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
26 29 1 0 0 0 0
27 51 1 0 0 0 0
27 52 1 0 0 0 0
28 30 1 0 0 0 0
29 31 2 0 0 0 0
30 32 2 0 0 0 0
31 35 1 0 0 0 0
31 53 1 0 0 0 0
32 34 1 0 0 0 0
32 54 1 0 0 0 0
33 38 1 0 0 0 0
33 55 1 0 0 0 0
33 56 1 0 0 0 0
34 36 2 0 0 0 0
34 57 1 0 0 0 0
35 37 2 0 0 0 0
35 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[2-[N-(5-chlorothiophene-2-carbonyl)-4-[(5S)-5-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]anilino]ethoxy]acetic acid
4.2 InChl
InChI=1S/C24H21Cl2N3O7S2/c25-19-7-5-17(37-19)22(32)27-11-16-12-29(24(34)36-16)15-3-1-14(2-4-15)28(9-10-35-13-21(30)31)23(33)18-6-8-20(26)38-18/h1-8,16H,9-13H2,(H,27,32)(H,30,31)/t16-/m0/s1
4.3 InChlKey
XEOFNNZMYBBFPT-INIZCTEOSA-N
4.4 Canonical SMILES
C1C(OC(=O)N1C2=CC=C(C=C2)N(CCOCC(=O)O)C(=O)C3=CC=C(S3)Cl)CNC(=O)C4=CC=C(S4)Cl
4.5 lsomeric SMILES
C1[C@@H](OC(=O)N1C2=CC=C(C=C2)N(CCOCC(=O)O)C(=O)C3=CC=C(S3)Cl)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
