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
0.0326 4.7298 1.3863 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.8390 2.3761 1.2774 S 0 0 0 0 0 0 0 0 0 0 0 0
3.7053 -2.4133 -0.6107 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5477 0.3152 0.3668 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2154 -1.8357 -2.2202 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7503 1.0445 -1.7298 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2925 0.5435 -1.1175 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6082 -1.9238 0.0650 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8556 -0.4571 0.0798 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6613 0.0711 1.0647 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7524 -2.3542 0.8218 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2995 -2.3675 1.2458 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4873 -1.0872 1.2376 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2330 -1.5542 0.0692 C 1 0 0 0 0 0 0 0 0 0 0 0
2.4559 -2.0205 -1.0355 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4611 -0.8301 0.0762 C 1 0 0 0 0 0 0 0 0 0 0 0
-4.6770 -0.8619 1.2281 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4075 -1.2387 -1.1292 C 1 0 0 0 0 0 0 0 0 0 0 0
-0.4736 -1.5076 1.2710 C 1 0 0 0 0 0 0 0 0 0 0 0
-1.7545 -0.8767 -1.1256 C 1 0 0 0 0 0 0 0 0 0 0 0
-1.8205 -1.1455 1.2745 C 1 0 0 0 0 0 0 0 0 0 0 0
-6.1493 -0.9457 0.8811 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3883 0.4220 -0.8786 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9063 0.5651 -0.8617 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6292 0.8058 -0.1177 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7400 1.9958 -0.1282 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5126 2.8948 -1.1469 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5864 3.9092 -0.7686 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1412 3.7468 0.5248 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2902 -3.2339 1.1903 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1101 -1.7524 2.1299 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9739 -3.3945 1.4504 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4099 -0.9646 0.6603 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7422 -1.1344 2.3014 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3574 -1.8428 1.5959 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5253 -0.1058 2.0079 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0775 -1.2643 -2.0955 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0193 -1.7470 2.2267 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2240 -0.6898 -2.0859 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3262 -1.1005 2.2343 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0863 0.3715 1.8467 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7397 -1.1534 1.7789 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3559 -1.7358 0.1492 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1493 1.5930 -1.1515 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3179 -0.0999 -1.6304 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9842 2.8342 -2.1195 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2672 4.7151 -1.4174 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 6 14 13 16 13 18 13 19 13 20 13 21 13
4. 国际命名与标识
4.1 IUPAC Name
5-chloro-N-[[(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl]-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/i1+1,2+1,3+1,4+1,12+1,13+1
4.3 InChlKey
KGFYHTZWPPHNLQ-IQZATVSASA-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)N1[13C]2=[13CH][13CH]=[13C]([13CH]=[13CH]2)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
