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
2.3771 -2.6731 0.7673 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2903 2.9811 -0.1154 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7681 -4.0585 -0.0924 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4354 0.6421 0.3586 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6951 1.8157 -0.0985 O 0 5 0 0 0 0 0 0 0 0 0 0
-5.0510 2.5210 1.1810 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6992 0.6278 -0.2943 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4625 -1.7532 0.1032 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7902 -1.6606 -0.3619 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5076 1.7070 0.3259 N 0 3 0 0 0 0 0 0 0 0 0 0
3.5239 -0.8229 -0.2685 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5627 -1.2412 0.8351 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6095 1.0241 -1.3778 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2092 1.1147 0.9950 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1718 -0.6561 0.6644 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7870 2.5398 -1.3769 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3949 2.6283 0.9397 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1463 -2.9373 0.2158 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4601 -0.6760 0.1445 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8381 -0.4082 -0.2324 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6539 -1.0514 -1.1029 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8777 -0.3419 -1.0565 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6936 0.6788 -0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9623 -1.0379 1.8326 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1365 -1.1692 -1.2361 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4816 -1.3431 -0.1300 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5878 0.5430 -1.2482 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2042 0.7143 -2.3477 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5108 0.9280 1.8152 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1667 0.6350 1.2359 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7725 -0.4360 1.6611 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1219 0.2354 0.0329 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5115 2.8306 -2.1443 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8454 3.0575 -1.5967 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4398 3.1491 0.7987 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8312 2.9855 1.8782 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0797 0.0264 0.9050 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4230 -1.9191 -1.7042 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7784 -0.5538 -1.6154 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 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 11 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 25 1 0 0 0 0
11 26 1 0 0 0 0
12 15 1 0 0 0 0
12 24 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
4. 国际命名与标识
4.1 IUPAC Name
5-(morpholin-4-ylmethyl)-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+
4.3 InChlKey
YVQVOQKFMFRVGR-VGOFMYFVSA-N
4.4 Canonical SMILES
C1COCCN1CC2CN(C(=O)O2)N=CC3=CC=C(O3)[N+](=O)[O-]
4.5 lsomeric SMILES
C1COCCN1CC2CN(C(=O)O2)/N=C/C3=CC=C(O3)[N+](=O)[O-]
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
