3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 41 0 1 0 0 0 0 0999 V2000
-1.6019 1.8798 -0.3021 P 0 0 0 0 0 0 0 0 0 0 0 0
-2.9902 -0.7607 0.7423 P 0 0 0 0 0 0 0 0 0 0 0 0
-2.9424 0.1971 -1.6377 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0466 2.5941 -0.1856 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0100 1.9606 1.1987 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1869 -0.4234 2.1053 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3407 0.1166 0.8801 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7131 2.4511 -1.3680 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1975 -2.2238 0.4880 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3444 -1.7758 -0.6209 N 0 0 1 0 0 0 0 0 0 0 0 0
-2.0141 0.1102 -0.5462 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8312 -0.7437 -1.0511 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2834 -0.9624 -0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5995 -1.5862 0.1065 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2658 -0.2782 -0.3169 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5922 -0.0702 0.4171 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9654 -3.1889 -0.6239 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2447 1.2546 0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5791 1.4492 0.7247 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2399 -1.7003 -1.3959 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4096 -0.2683 -1.9472 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6480 0.0264 0.2598 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1036 -1.4262 0.8822 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4450 -1.6193 1.1930 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2989 -2.3976 -0.1355 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4486 -0.2905 -1.3992 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6223 0.5844 -0.1143 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4202 -0.0843 1.5002 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2728 -0.8991 0.1868 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0675 -3.3737 -1.2206 H 1 0 0 0 0 0 0 0 0 0 0 0
0.7932 -3.5734 0.3883 H 1 0 0 0 0 0 0 0 0 0 0 0
1.7548 -3.7941 -1.0851 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.4848 0.6122 -2.3887 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4027 1.2836 -1.0618 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5792 2.0880 0.2760 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0885 3.5705 -0.1025 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6797 2.8212 1.5339 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4943 -0.8207 2.9476 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0393 -0.1815 1.5008 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4528 1.4558 1.8121 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2798 0.6494 0.4647 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0274 2.4028 0.4290 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 33 1 0 0 0 0
4 36 1 0 0 0 0
5 37 1 0 0 0 0
6 38 1 0 0 0 0
7 39 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
10 17 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
12 20 1 0 0 0 0
12 21 1 0 0 0 0
13 22 1 0 0 0 0
13 23 1 0 0 0 0
14 15 1 0 0 0 0
14 24 1 0 0 0 0
14 25 1 0 0 0 0
15 16 1 0 0 0 0
15 26 1 0 0 0 0
15 27 1 0 0 0 0
16 18 1 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
18 19 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
M ISO 3 30 2 31 2 32 2
4. 国际命名与标识
4.1 IUPAC Name
[1-hydroxy-3-[pentyl(trideuteriomethyl)amino]-1-phosphonopropyl]phosphonic acid
4.2 InChl
InChI=1S/C9H23NO7P2/c1-3-4-5-7-10(2)8-6-9(11,18(12,13)14)19(15,16)17/h11H,3-8H2,1-2H3,(H2,12,13,14)(H2,15,16,17)/i2D3
4.3 InChlKey
MPBVHIBUJCELCL-BMSJAHLVSA-N
4.4 Canonical SMILES
CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O
4.5 lsomeric SMILES
[2H]C([2H])([2H])N(CCCCC)CCC(O)(P(=O)(O)O)P(=O)(O)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
