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
1.9446 4.6626 -1.8939 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.9481 2.1355 -0.7013 S 0 0 0 0 0 0 0 0 0 0 0 0
3.6574 -2.5075 -1.1635 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2813 -1.5297 -2.6781 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3438 0.3469 2.7277 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8107 2.4401 -0.4405 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0905 -0.3893 1.9604 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6292 -0.8054 1.9538 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5600 -2.0295 -0.4808 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9100 -0.3349 0.5834 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7617 -0.2610 -0.3697 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6381 -2.7361 0.2525 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1678 -2.7410 0.6118 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4202 -1.6257 0.9404 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2085 -1.5817 -0.4530 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4535 -1.9601 -1.5465 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3558 -0.9952 -1.5860 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5509 -1.7282 0.7079 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4381 -0.7014 -0.3970 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6789 -0.5551 -1.5581 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8742 -1.2880 0.7359 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3815 0.3697 -1.5753 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4045 0.5627 1.5201 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5581 -0.4040 0.8180 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1812 1.8742 -1.5828 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8893 1.8496 0.9859 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0520 -0.6320 0.6771 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3390 2.9103 1.6711 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9605 3.9720 0.7995 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2361 3.6821 -0.5187 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0994 -3.7053 0.4698 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7721 -3.7632 0.6076 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9817 -2.2794 1.5857 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4604 -1.6434 0.5972 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4167 -1.7631 2.0263 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1789 -0.8444 -2.5140 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1607 -2.1993 1.6043 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9598 -0.0524 -0.3911 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0440 -0.0866 -2.4645 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3868 -1.5166 1.6577 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4555 0.1692 -1.5651 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0292 -0.1032 -2.4955 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1197 2.1387 -1.5585 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6336 2.3112 -2.4783 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2294 -1.5248 0.0712 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5240 0.2417 0.2227 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2103 2.9311 2.7459 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6684 3.4011 -0.4833 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5083 4.8989 1.1292 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5778 -0.9725 1.8207 H 0 0 0 0 0 0 0 0 0 0 0 0
1 30 1 0 0 0 0
2 26 1 0 0 0 0
2 30 1 0 0 0 0
3 12 1 0 0 0 0
3 16 1 0 0 0 0
4 16 2 0 0 0 0
5 23 2 0 0 0 0
6 25 1 0 0 0 0
6 48 1 0 0 0 0
7 24 2 0 0 0 0
8 27 1 0 0 0 0
8 50 1 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 23 1 0 0 0 0
10 38 1 0 0 0 0
11 19 1 0 0 0 0
11 22 1 0 0 0 0
11 24 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
15 17 2 0 0 0 0
15 18 1 0 0 0 0
17 20 1 0 0 0 0
17 36 1 0 0 0 0
18 21 2 0 0 0 0
18 37 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 25 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
23 26 1 0 0 0 0
24 27 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
26 28 2 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
28 29 1 0 0 0 0
28 47 1 0 0 0 0
29 30 2 0 0 0 0
29 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-chloro-N-[[(5S)-3-[4-[(2-hydroxyacetyl)-(2-hydroxyethyl)amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
4.2 InChl
InChI=1S/C19H20ClN3O6S/c20-16-6-5-15(30-16)18(27)21-9-14-10-23(19(28)29-14)13-3-1-12(2-4-13)22(7-8-24)17(26)11-25/h1-6,14,24-25H,7-11H2,(H,21,27)/t14-/m0/s1
4.3 InChlKey
ZZABLIJBKARJCB-AWEZNQCLSA-N
4.4 Canonical SMILES
C1C(OC(=O)N1C2=CC=C(C=C2)N(CCO)C(=O)CO)CNC(=O)C3=CC=C(S3)Cl
4.5 lsomeric SMILES
C1[C@@H](OC(=O)N1C2=CC=C(C=C2)N(CCO)C(=O)CO)CNC(=O)C3=CC=C(S3)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
