3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 1 0 0 0 0 0999 V2000
2.3766 2.6868 0.7623 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2598 -2.9984 -0.1503 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7601 4.0430 -0.1278 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4353 -0.6365 0.3656 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6987 -1.7991 -0.0942 O 0 5 0 0 0 0 0 0 0 0 0 0
-5.0629 -2.5009 1.1979 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6988 -0.6215 -0.2713 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4745 1.7385 0.1047 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7765 1.6473 -0.3648 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5123 -1.6922 0.3338 N 0 3 0 0 0 0 0 0 0 0 0 0
2.5760 1.2580 0.8544 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5461 0.8316 -0.2383 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5648 -1.0299 -1.3860 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2458 -1.1177 0.9992 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1917 0.6567 0.6873 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7184 -2.5481 -1.3927 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4080 -2.6338 0.9365 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1460 2.9302 0.2005 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4534 0.6709 0.1483 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8306 0.4053 -0.2328 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6395 1.0434 -1.1136 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8663 0.3394 -1.0665 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6911 -0.6731 -0.1521 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9750 1.0664 1.8548 H 1 0 0 0 0 0 0 0 0 0 0 0
4.5094 1.3386 -0.0903 H 1 0 0 0 0 0 0 0 0 0 0 0
3.1715 1.1883 -1.2074 H 1 0 0 0 0 0 0 0 0 0 0 0
4.1308 -0.7130 -2.3412 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5541 -0.5636 -1.2899 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2187 -0.6530 1.2053 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5804 -0.9137 1.8426 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7863 0.4495 1.6843 H 1 0 0 0 0 0 0 0 0 0 0 0
1.1480 -0.2446 0.0701 H 1 0 0 0 0 0 0 0 0 0 0 0
3.7616 -3.0509 -1.5790 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4105 -2.8491 -2.1857 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8723 -2.9980 1.8586 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4410 -3.1405 0.8295 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0756 -0.0250 0.9163 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4018 1.9042 -1.7221 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7633 0.5497 -1.6318 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 18 1 0 0 0 0
2 16 1 0 0 0 0
2 17 1 0 0 0 0
3 18 2 0 0 0 0
4 20 1 0 0 0 0
4 23 1 0 0 0 0
5 10 1 0 0 0 0
6 10 2 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
8 9 1 0 0 0 0
8 15 1 0 0 0 0
8 18 1 0 0 0 0
9 19 2 0 0 0 0
10 23 1 0 0 0 0
11 12 1 0 0 0 0
11 15 1 0 0 0 0
11 24 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
13 16 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
14 17 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
19 20 1 0 0 0 0
19 37 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
21 38 1 0 0 0 0
22 23 2 0 0 0 0
22 39 1 0 0 0 0
M CHG 2 5 -1 10 1
M ISO 5 24 2 25 2 26 2 31 2 32 2
4. 国际命名与标识
4.1 IUPAC Name
4,4,5-trideuterio-5-[dideuterio(morpholin-4-yl)methyl]-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3-oxazolidin-2-one
4.2 InChl
InChI=1S/C13H16N4O6/c18-13-16(14-7-10-1-2-12(22-10)17(19)20)9-11(23-13)8-15-3-5-21-6-4-15/h1-2,7,11H,3-6,8-9H2/b14-7+/i8D2,9D2,11D
4.3 InChlKey
YVQVOQKFMFRVGR-JDUWRFKESA-N
4.4 Canonical SMILES
C1COCCN1CC2CN(C(=O)O2)N=CC3=CC=C(O3)[N+](=O)[O-]
4.5 lsomeric SMILES
[2H]C1(C(OC(=O)N1/N=C/C2=CC=C(O2)[N+](=O)[O-])([2H])C([2H])([2H])N3CCOCC3)[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
