3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
24 24 0 0 0 0 0 0 0999 V2000
-1.6131 -0.0482 0.1519 P 0 0 0 0 0 0 0 0 0 0 0 0
-0.3037 0.7844 -0.3381 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5573 -0.3288 1.6364 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8991 0.9046 -0.3164 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6800 -1.3906 -0.8315 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9795 2.1077 0.4421 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9050 -2.1042 -0.6832 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0004 0.4009 -0.1757 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2916 -0.8017 0.4596 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0230 1.2176 -0.6467 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6205 -1.1919 0.6260 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3518 0.8275 -0.4805 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6504 -0.3773 0.1559 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8144 0.4555 -0.3082 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9070 -2.0521 -0.7799 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5310 -1.4682 0.8467 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7948 2.1568 -1.1427 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8539 -2.1293 1.1224 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1538 1.4618 -0.8464 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6851 -0.6809 0.2856 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2506 1.8827 1.3986 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7281 2.6875 0.0655 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9371 -2.8537 -1.3728 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9178 -2.5589 0.2290 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 2 0 0 0 0
1 4 1 0 0 0 0
1 5 1 0 0 0 0
2 8 1 0 0 0 0
4 6 1 0 0 0 0
4 14 1 0 0 0 0
5 7 1 0 0 0 0
5 15 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
9 11 1 0 0 0 0
9 16 1 0 0 0 0
10 12 2 0 0 0 0
10 17 1 0 0 0 0
11 13 2 0 0 0 0
11 18 1 0 0 0 0
12 13 1 0 0 0 0
12 19 1 0 0 0 0
13 20 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[hydrazinyl(phenoxy)phosphoryl]hydrazine
4.2 InChl
InChI=1S/C6H11N4O2P/c7-9-13(11,10-8)12-6-4-2-1-3-5-6/h1-5H,7-8H2,(H2,9,10,11)
4.3 InChlKey
IXJRHYAOLYENEN-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)OP(=O)(NN)NN
4.5 lsomeric SMILES
-
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