3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
19 20 0 0 0 0 0 0 0999 V2000
1.9576 -1.6727 0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0527 0.4740 0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5336 -0.4987 0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1619 -0.7651 -0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0710 -0.6401 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6964 0.5857 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3042 -0.7536 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0521 0.4262 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9812 1.7656 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2111 -0.9593 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4130 1.6786 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5051 0.3594 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7664 -1.7350 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4778 2.7293 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7801 -1.2496 -0.8902 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7798 -1.2496 0.8914 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9973 2.5958 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0524 1.3200 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9067 -1.3963 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 10 1 0 0 0 0
2 6 1 0 0 0 0
2 10 1 0 0 0 0
3 4 1 0 0 0 0
3 19 1 0 0 0 0
4 12 2 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
6 9 1 0 0 0 0
7 8 2 0 0 0 0
7 13 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
9 11 2 0 0 0 0
9 14 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
11 17 1 0 0 0 0
12 18 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(NE)-N-(1,3-benzodioxol-5-ylmethylidene)hydroxylamine
4.2 InChl
InChI=1S/C8H7NO3/c10-9-4-6-1-2-7-8(3-6)12-5-11-7/h1-4,10H,5H2/b9-4+
4.3 InChlKey
VDAJDWUTRXNYMU-RUDMXATFSA-N
4.4 Canonical SMILES
C1OC2=C(O1)C=C(C=C2)C=NO
4.5 lsomeric SMILES
C1OC2=C(O1)C=C(C=C2)/C=N/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