3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 32 0 0 0 0 0 0 0999 V2000
1.7544 -1.5821 0.3489 P 0 0 0 0 0 0 0 0 0 0 0 0
1.7079 1.5996 0.3332 P 0 0 0 0 0 0 0 0 0 0 0 0
2.2554 0.0078 -1.5844 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3110 -1.4033 0.7453 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8136 -2.6433 -0.8698 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2622 1.4628 0.7603 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7527 2.6616 -0.8850 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8427 -1.9605 1.4778 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7844 1.9570 1.4594 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1598 0.0084 0.6470 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3424 -0.0020 -0.4772 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0760 -0.0302 -1.0862 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2059 -0.0443 -0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5754 -0.0110 -0.7438 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7100 0.0085 0.2853 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0996 -0.0290 -0.3529 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1743 -0.9076 -1.7383 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1954 0.8406 -1.7437 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1517 -0.9431 0.5605 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1356 0.8177 0.6078 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6501 0.8762 -1.3841 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6827 -0.8893 -1.3917 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6162 0.9100 0.9043 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6010 -0.8510 0.9594 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0948 -0.7921 -2.1135 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2077 -0.9415 -0.9490 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2181 0.8226 -1.0321 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7611 -2.1219 1.2383 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9910 -3.5869 -0.6692 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6828 2.1945 1.2602 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9011 3.6098 -0.6827 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0648 0.0422 0.1795 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0868 0.8664 1.1921 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 5 1 0 0 0 0
1 8 2 0 0 0 0
1 11 1 0 0 0 0
2 6 1 0 0 0 0
2 7 1 0 0 0 0
2 9 2 0 0 0 0
2 11 1 0 0 0 0
3 11 1 0 0 0 0
3 25 1 0 0 0 0
4 28 1 0 0 0 0
5 29 1 0 0 0 0
6 30 1 0 0 0 0
7 31 1 0 0 0 0
10 16 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
12 17 1 0 0 0 0
12 18 1 0 0 0 0
13 14 1 0 0 0 0
13 19 1 0 0 0 0
13 20 1 0 0 0 0
14 15 1 0 0 0 0
14 21 1 0 0 0 0
14 22 1 0 0 0 0
15 16 1 0 0 0 0
15 23 1 0 0 0 0
15 24 1 0 0 0 0
16 26 1 0 0 0 0
16 27 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6-amino-1-hydroxy-1-phosphonohexyl)phosphonic acid
4.2 InChl
InChI=1S/C6H17NO7P2/c7-5-3-1-2-4-6(8,15(9,10)11)16(12,13)14/h8H,1-5,7H2,(H2,9,10,11)(H2,12,13,14)
4.3 InChlKey
PUUSSSIBPPTKTP-UHFFFAOYSA-N
4.4 Canonical SMILES
C(CCC(O)(P(=O)(O)O)P(=O)(O)O)CCN
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
