3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 45 0 0 0 0 0 0 0999 V2000
3.5350 -0.2476 -1.5577 P 0 0 0 0 0 0 0 0 0 0 0 0
4.0429 1.8535 0.8800 P 0 0 0 0 0 0 0 0 0 0 0 0
-1.9881 -0.5003 -0.6561 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7028 -1.2457 -1.0470 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3540 0.8343 -2.4386 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8099 2.7207 -0.2498 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2356 0.9579 1.5096 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4183 -0.9382 -2.2797 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2877 2.6585 1.8932 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5447 -0.2930 0.8650 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2279 -2.2153 1.3620 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1088 0.6433 -0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6536 0.0058 -0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6506 1.1307 -0.2970 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2356 0.3106 -0.4848 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0644 0.8359 0.2057 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2888 -0.8483 -0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3185 -0.9978 0.7811 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9298 -1.0643 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0302 1.9488 -0.1725 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2797 -0.3845 0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0617 -2.3190 0.5927 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0370 -2.8458 1.2524 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3191 1.3067 -0.4291 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6363 -0.1840 1.0759 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0075 -0.9165 -0.4819 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2906 2.0593 0.1632 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6798 1.3054 -1.3798 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8590 1.2190 0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2378 0.5246 -1.5607 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4205 -0.1089 -0.2209 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0536 0.7173 1.2952 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3029 -1.0365 0.8795 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6249 -1.7473 -0.7316 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2225 -0.7837 1.4430 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3609 0.5986 -0.3486 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7169 2.9039 0.2610 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0877 2.0664 -1.2593 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0345 1.7206 0.1979 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9687 -2.9096 0.5342 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0958 -1.8798 -1.6839 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6851 0.5719 -3.3238 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3842 3.4643 0.0320 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8858 1.3869 2.1057 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0116 -3.8237 1.7199 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 12 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 12 1 0 0 0 0
3 17 1 0 0 0 0
3 19 1 0 0 0 0
4 41 1 0 0 0 0
5 42 1 0 0 0 0
6 43 1 0 0 0 0
7 44 1 0 0 0 0
10 12 1 0 0 0 0
10 18 1 0 0 0 0
10 35 1 0 0 0 0
11 18 2 0 0 0 0
11 23 1 0 0 0 0
12 24 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
14 16 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
15 17 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
16 20 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
18 21 1 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
21 36 1 0 0 0 0
22 23 2 0 0 0 0
22 40 1 0 0 0 0
23 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[[(4-hexoxypyridin-2-yl)amino]-phosphonomethyl]phosphonic acid
4.2 InChl
InChI=1S/C12H22N2O7P2/c1-2-3-4-5-8-21-10-6-7-13-11(9-10)14-12(22(15,16)17)23(18,19)20/h6-7,9,12H,2-5,8H2,1H3,(H,13,14)(H2,15,16,17)(H2,18,19,20)
4.3 InChlKey
NXVHNJBPVOSZAP-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCOC1=CC(=NC=C1)NC(P(=O)(O)O)P(=O)(O)O
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
