3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 52 0 1 0 0 0 0 0999 V2000
-1.0520 4.6798 -2.1409 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.6889 2.5408 -0.8918 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.5762 -1.8163 -1.1635 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9175 -1.3671 -2.6437 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6508 1.0983 2.5878 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6135 -0.4245 0.4785 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5476 1.4175 -0.4320 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3558 2.0371 -0.4151 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4601 -1.8901 -0.3819 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2820 0.4569 0.4491 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1495 -1.6620 -0.0476 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6825 -1.9418 0.2615 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2890 -2.3274 0.7094 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1519 -0.6134 0.8384 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2517 -1.6519 -1.5023 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0397 -1.8324 -0.2968 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4016 -2.1016 0.9141 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2864 -1.5063 -1.4245 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7427 -1.7191 -0.1308 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9895 -2.0451 0.9971 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1048 -1.4496 -1.3417 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5899 1.2398 1.3693 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8676 -1.9264 1.1606 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7487 2.3270 0.8061 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3585 -1.7491 0.9285 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9648 3.2444 1.4704 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3061 4.1345 0.5738 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6119 3.8635 -0.7418 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9983 -0.2123 0.2413 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2238 1.1968 -0.2318 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4053 -2.7281 0.5032 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0234 -1.8684 1.6659 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1951 -3.4168 0.7858 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1375 -0.3640 0.4303 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2386 -0.6724 1.9280 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2119 0.6821 -0.5389 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9450 -2.3675 1.8149 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7158 -1.2842 -2.3920 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4459 -2.2643 1.9577 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6813 -1.1938 -2.2272 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6562 -1.4195 -0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6832 -2.9477 1.5126 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5548 -1.2210 1.9399 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7092 -2.4637 0.1739 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9000 -1.9317 1.8639 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8635 3.2816 2.5477 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6431 4.9320 0.8848 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5563 -0.3614 1.1719 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3482 -0.9003 -0.5356 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7236 2.3316 -0.7414 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 1 0 0 0 0
2 24 1 0 0 0 0
2 28 1 0 0 0 0
3 12 1 0 0 0 0
3 15 1 0 0 0 0
4 15 2 0 0 0 0
5 22 2 0 0 0 0
6 25 1 0 0 0 0
6 29 1 0 0 0 0
7 30 1 0 0 0 0
7 50 1 0 0 0 0
8 30 2 0 0 0 0
9 13 1 0 0 0 0
9 15 1 0 0 0 0
9 16 1 0 0 0 0
10 14 1 0 0 0 0
10 22 1 0 0 0 0
10 36 1 0 0 0 0
11 19 1 0 0 0 0
11 23 1 0 0 0 0
11 41 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 20 1 0 0 0 0
17 37 1 0 0 0 0
18 21 2 0 0 0 0
18 38 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 39 1 0 0 0 0
21 40 1 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
24 26 2 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
26 27 1 0 0 0 0
26 46 1 0 0 0 0
27 28 2 0 0 0 0
27 47 1 0 0 0 0
29 30 1 0 0 0 0
29 48 1 0 0 0 0
29 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[2-[4-[5-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]anilino]ethoxy]acetic acid
4.2 InChl
InChI=1S/C19H20ClN3O6S/c20-16-6-5-15(30-16)18(26)22-9-14-10-23(19(27)29-14)13-3-1-12(2-4-13)21-7-8-28-11-17(24)25/h1-6,14,21H,7-11H2,(H,22,26)(H,24,25)
4.3 InChlKey
AONZTKUREAFWOY-UHFFFAOYSA-N
4.4 Canonical SMILES
C1C(OC(=O)N1C2=CC=C(C=C2)NCCOCC(=O)O)CNC(=O)C3=CC=C(S3)Cl
4.5 lsomeric SMILES
-
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
