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
2.8425 2.2047 -1.3028 S 0 0 0 0 0 0 0 0 0 0 0 0
3.5424 -2.4504 -0.9621 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5368 0.8237 -0.2647 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0572 -1.7542 -2.5283 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5578 -1.3724 1.7389 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4881 1.0659 2.3578 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4957 -1.8412 -0.2314 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8619 -0.0316 -0.0664 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9053 0.0017 0.3386 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6245 -2.4177 0.4698 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1832 -2.3466 0.9266 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4468 -1.2063 0.8875 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1470 -1.3861 -0.1903 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3113 -1.9730 -1.3523 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4952 -0.4947 -0.1087 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3518 0.7814 -1.1870 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5278 -1.3152 1.0285 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4993 -1.0113 -1.3682 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8489 -0.8696 1.0692 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8204 -0.5657 -1.3274 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5202 1.6611 -0.7919 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7663 -0.4852 0.9092 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1084 0.2377 0.9421 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4621 1.0582 1.1298 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9031 2.2303 0.4083 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3963 3.4021 0.9260 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9524 4.2904 -0.0957 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1368 3.7639 -1.3551 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1055 -3.3345 0.8265 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0642 -1.7146 1.8112 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7940 -3.3496 1.1362 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4603 -1.2937 0.4808 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5207 -1.1441 1.9778 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6665 0.0824 -1.9714 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5518 1.4270 -1.5653 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0656 -1.5927 1.9702 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0366 -1.0451 -2.3452 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3165 -0.7835 2.0446 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2930 -0.3060 -2.2699 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8845 0.1021 -0.6721 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2334 2.4198 -0.0536 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9204 2.1776 -1.6698 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8728 -0.4881 1.2398 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0608 1.0051 1.7239 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3430 3.6188 1.9854 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5196 5.2659 0.0839 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8907 4.2202 -2.3035 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
1 28 1 0 0 0 0
2 10 1 0 0 0 0
2 14 1 0 0 0 0
3 21 1 0 0 0 0
3 23 1 0 0 0 0
4 14 2 0 0 0 0
5 22 2 0 0 0 0
6 24 2 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
8 22 1 0 0 0 0
9 12 1 0 0 0 0
9 24 1 0 0 0 0
9 40 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 17 2 0 0 0 0
13 18 1 0 0 0 0
15 19 2 0 0 0 0
15 20 1 0 0 0 0
16 21 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 19 1 0 0 0 0
17 36 1 0 0 0 0
18 20 2 0 0 0 0
18 37 1 0 0 0 0
19 38 1 0 0 0 0
20 39 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
22 23 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
26 27 1 0 0 0 0
26 45 1 0 0 0 0
27 28 2 0 0 0 0
27 46 1 0 0 0 0
28 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[[(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
4.2 InChl
InChI=1S/C19H19N3O5S/c23-17-12-26-8-7-21(17)13-3-5-14(6-4-13)22-11-15(27-19(22)25)10-20-18(24)16-2-1-9-28-16/h1-6,9,15H,7-8,10-12H2,(H,20,24)/t15-/m0/s1
4.3 InChlKey
SJVCANNMDYDYLN-HNNXBMFYSA-N
4.4 Canonical SMILES
C1COCC(=O)N1C2=CC=C(C=C2)N3CC(OC3=O)CNC(=O)C4=CC=CS4
4.5 lsomeric SMILES
C1COCC(=O)N1C2=CC=C(C=C2)N3C[C@@H](OC3=O)CNC(=O)C4=CC=CS4
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
