3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 34 0 0 0 0 0 0 0999 V2000
-0.2933 0.2294 0.4495 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1771 1.2040 1.9028 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3558 1.6005 -1.5071 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9307 -0.3725 0.3682 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9477 0.4334 -0.8565 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6097 -1.2884 -0.7220 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3271 -0.3315 0.7783 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3509 1.0043 1.0261 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6373 0.6734 0.3280 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9546 0.4192 0.9824 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0189 1.4014 -0.7935 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4357 -0.3585 0.8084 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2579 -2.6218 -0.1510 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9770 0.7276 -0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2145 1.0937 -1.4428 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6313 -0.6662 0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0206 0.0600 -0.9666 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0653 -3.2079 -0.3057 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4742 -1.3807 -1.3889 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7893 -0.8807 -1.3227 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8049 -1.3065 0.6488 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3956 -0.0243 1.8261 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1263 2.0731 0.9205 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4323 0.7798 2.0970 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3973 2.2071 -1.1744 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1407 -0.9323 1.6825 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0247 -3.1521 0.4079 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5980 1.7608 0.0455 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5173 1.6586 -2.3196 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2588 -1.4718 0.5291 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9513 -0.1800 -1.4724 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1275 -4.1835 0.1270 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7350 -2.7294 -0.8594 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0744 1.2685 -2.0714 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 10 1 0 0 0 0
2 10 2 0 0 0 0
3 5 1 0 0 0 0
3 34 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
5 14 2 0 0 0 0
6 13 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 14 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 9 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 11 2 0 0 0 0
9 12 1 0 0 0 0
11 15 1 0 0 0 0
11 25 1 0 0 0 0
12 16 2 0 0 0 0
12 26 1 0 0 0 0
13 18 2 0 0 0 0
13 27 1 0 0 0 0
14 28 1 0 0 0 0
15 17 2 0 0 0 0
15 29 1 0 0 0 0
16 17 1 0 0 0 0
16 30 1 0 0 0 0
17 31 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
benzyl N-[(2E)-2-hydroxyiminoethyl]-N-prop-2-enylcarbamate
4.2 InChl
InChI=1S/C13H16N2O3/c1-2-9-15(10-8-14-17)13(16)18-11-12-6-4-3-5-7-12/h2-8,17H,1,9-11H2/b14-8+
4.3 InChlKey
USNPGPXWVWTJSS-RIYZIHGNSA-N
4.4 Canonical SMILES
C=CCN(CC=NO)C(=O)OCC1=CC=CC=C1
4.5 lsomeric SMILES
C=CCN(C/C=N/O)C(=O)OCC1=CC=CC=C1
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
