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
-0.0272 -4.7260 1.3841 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.8378 -2.3747 1.2782 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.7053 2.4127 -0.6118 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5482 -0.3143 0.3668 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2160 1.8334 -2.2211 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7494 -1.0476 -1.7268 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2941 -0.5441 -1.1158 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6084 1.9228 0.0638 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8559 0.4578 0.0796 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6617 -0.0704 1.0657 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7521 2.3549 0.8208 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2991 2.3681 1.2444 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4872 1.0885 1.2380 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2332 1.5526 0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4561 2.0191 -1.0365 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4616 0.8313 0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6781 0.8648 1.2266 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4074 1.2359 -1.1300 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4735 1.5085 1.2698 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7548 0.8753 -1.1260 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8208 1.1478 1.2737 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1500 0.9478 0.8783 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3879 -0.4236 -0.8772 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9058 -0.5674 -0.8605 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6304 -0.8059 -0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7418 -1.9964 -0.1259 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5155 -2.8960 -1.1443 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5877 -3.9092 -0.7670 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1401 -3.7454 0.5255 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2895 3.2351 1.1887 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9729 3.3952 1.4476 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1097 1.7540 2.1290 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4101 0.9657 0.6612 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7416 1.1367 2.3019 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5268 0.1102 2.0080 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3586 1.8463 1.5928 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0778 1.2595 -2.0962 H 1 0 0 0 0 0 0 0 0 0 0 0
0.0192 1.7490 2.2253 H 1 0 0 0 0 0 0 0 0 0 0 0
2.2243 0.6872 -2.0861 H 1 0 0 0 0 0 0 0 0 0 0 0
2.3268 1.1047 2.2334 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.0865 -0.3703 1.8477 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3560 1.7361 0.1443 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7411 1.1577 1.7751 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1481 -1.5963 -1.1475 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3173 0.0951 -1.6314 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9886 -2.8363 -2.1163 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2687 -4.7152 -1.4158 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
M ISO 4 37 2 38 2 39 2 40 2
4. 国际命名与标识
4.1 IUPAC Name
5-chloro-N-[[(5S)-2-oxo-3-[2,3,5,6-tetradeuterio-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/i1D,2D,3D,4D
4.3 InChlKey
KGFYHTZWPPHNLQ-UJCPGTITSA-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
[2H]C1=C(C(=C(C(=C1N2CCOCC2=O)[2H])[2H])N3C[C@@H](OC3=O)CNC(=O)C4=CC=C(S4)Cl)[2H]
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
