3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 1 0 0 0 0 0999 V2000
1.9460 -2.7962 0.9086 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4515 2.4446 -0.6076 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2097 -4.0486 0.0940 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0742 1.7463 2.3549 O 0 5 0 0 0 0 0 0 0 0 0 0
-2.2272 2.8908 0.6839 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6160 0.2919 -0.2937 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1446 -1.7172 0.1715 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0869 -1.5186 -0.3163 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9381 1.9584 1.1271 N 0 3 0 0 0 0 0 0 0 0 0 0
3.2899 -1.1296 -0.1993 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2795 -1.3896 0.9089 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5242 0.6919 0.7900 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2195 0.6034 -1.5970 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9590 -0.6727 0.6887 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8592 2.1753 0.6636 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5627 2.0887 -1.6673 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6998 -2.9586 0.3523 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6539 -0.4459 0.1312 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0109 -0.0479 -0.2837 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6135 1.1114 0.2047 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6941 -0.8616 -1.1872 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8994 1.4569 -0.2106 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9803 -0.5161 -1.6025 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5830 0.6432 -1.1142 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6948 -1.1519 1.8933 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8513 -1.4796 -1.1445 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1848 -1.7501 -0.0554 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0691 0.5331 1.7724 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4520 0.1064 0.7462 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1307 0.0092 -1.7447 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5219 0.3648 -2.4080 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0092 0.1870 0.0147 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5778 -0.3644 1.6692 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5823 2.4612 1.4341 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9696 2.8037 0.7939 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6633 2.7145 -1.6166 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0673 2.3102 -2.6132 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1882 0.2282 0.8641 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2542 -1.7712 -1.5871 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3824 2.3574 0.1612 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5128 -1.1495 -2.3060 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5843 0.9121 -1.4376 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 17 1 0 0 0 0
2 15 1 0 0 0 0
2 16 1 0 0 0 0
3 17 2 0 0 0 0
4 9 1 0 0 0 0
5 9 2 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
7 8 1 0 0 0 0
7 14 1 0 0 0 0
7 17 1 0 0 0 0
8 18 2 0 0 0 0
9 20 1 0 0 0 0
10 11 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 14 1 0 0 0 0
11 25 1 0 0 0 0
12 15 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 16 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
18 19 1 0 0 0 0
18 38 1 0 0 0 0
19 20 1 0 0 0 0
19 21 2 0 0 0 0
20 22 2 0 0 0 0
21 23 1 0 0 0 0
21 39 1 0 0 0 0
22 24 1 0 0 0 0
22 40 1 0 0 0 0
23 24 2 0 0 0 0
23 41 1 0 0 0 0
24 42 1 0 0 0 0
M CHG 2 4 -1 9 1
4. 国际命名与标识
4.1 IUPAC Name
5-(morpholin-4-ylmethyl)-3-[(E)-(2-nitrophenyl)methylideneamino]-1,3-oxazolidin-2-one
4.2 InChl
InChI=1S/C15H18N4O5/c20-15-18(11-13(24-15)10-17-5-7-23-8-6-17)16-9-12-3-1-2-4-14(12)19(21)22/h1-4,9,13H,5-8,10-11H2/b16-9+
4.3 InChlKey
PCYAMVONOKWOLP-CXUHLZMHSA-N
4.4 Canonical SMILES
C1COCCN1CC2CN(C(=O)O2)N=CC3=CC=CC=C3[N+](=O)[O-]
4.5 lsomeric SMILES
C1COCCN1CC2CN(C(=O)O2)/N=C/C3=CC=CC=C3[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
