3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 1 0 0 0 0 0999 V2000
-4.5663 -1.0948 0.0987 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9183 0.7602 -0.0854 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8511 -2.5253 0.4865 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6362 -1.9001 -0.7699 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4785 -0.2470 -0.0298 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1500 0.2604 0.0278 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9619 2.2997 -0.1836 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7039 0.2302 -0.4327 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3579 0.8783 -0.1965 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0597 -0.1192 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8473 0.9430 0.2639 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2278 -1.3970 0.2027 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7125 0.1302 0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7214 1.5985 0.2269 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2619 -1.2311 0.2558 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4682 1.1176 -0.2720 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1263 1.5460 0.7912 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1272 -1.1060 0.2699 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9210 1.2426 -0.2581 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9926 -0.8089 -0.3213 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4790 -0.5776 -0.0718 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9082 0.1311 -1.5065 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0801 1.5000 -1.0532 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3255 1.4713 0.7246 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7098 0.9109 1.3516 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7811 0.4034 0.0678 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0992 2.1780 0.9175 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7381 2.0854 -0.7557 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6550 -2.2147 0.4739 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0486 2.0095 -0.4850 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5558 2.5516 0.8350 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1485 1.1236 1.8030 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7054 -1.9843 0.5370 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3401 2.2179 -0.4857 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7365 -1.0368 0.8901 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0362 -1.1100 -0.8501 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1313 2.8336 0.0669 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7414 2.7552 0.2891 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 12 1 0 0 0 0
2 17 1 0 0 0 0
2 21 1 0 0 0 0
3 12 2 0 0 0 0
4 20 2 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 12 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
6 20 1 0 0 0 0
7 11 1 0 0 0 0
7 37 1 0 0 0 0
7 38 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 22 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 15 2 0 0 0 0
10 16 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
13 18 2 0 0 0 0
13 19 1 0 0 0 0
14 17 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
15 18 1 0 0 0 0
15 29 1 0 0 0 0
16 19 2 0 0 0 0
16 30 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
18 33 1 0 0 0 0
19 34 1 0 0 0 0
20 21 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]morpholin-3-one
4.2 InChl
InChI=1S/C14H17N3O4/c15-7-12-8-17(14(19)21-12)11-3-1-10(2-4-11)16-5-6-20-9-13(16)18/h1-4,12H,5-9,15H2/t12-/m0/s1
4.3 InChlKey
DEXXSYVEWAYIGZ-LBPRGKRZSA-N
4.4 Canonical SMILES
C1COCC(=O)N1C2=CC=C(C=C2)N3CC(OC3=O)CN
4.5 lsomeric SMILES
C1COCC(=O)N1C2=CC=C(C=C2)N3C[C@@H](OC3=O)CN
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
