3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 30 0 1 0 0 0 0 0999 V2000
0.5191 3.7171 0.1141 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-5.3548 -0.3337 0.4387 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.6748 -0.9195 0.0375 P 0 0 1 0 0 0 0 0 0 0 0 0
0.8314 -0.8550 -0.5891 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5917 -0.8436 1.5447 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3144 0.7409 -0.3211 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0497 0.0168 1.4234 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5355 0.3368 -0.6637 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3301 -2.3395 -0.5281 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2584 1.6872 -0.1637 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9871 0.1693 -0.7854 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1685 2.0862 -0.5063 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5947 -0.1100 0.5805 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7801 -1.8694 -0.3010 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1778 -1.3413 -0.5714 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4862 -0.1422 0.2908 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4143 1.7393 0.9203 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9280 2.4236 -0.6265 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1940 -0.6653 -1.4655 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4553 1.0419 -1.2583 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9044 1.4415 -0.0273 H 1 0 0 0 0 0 0 0 0 0 0 0
0.3431 2.0905 -1.5865 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.2159 -1.0194 1.0495 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.4437 0.7213 1.2747 H 1 0 0 0 0 0 0 0 0 0 0 0
1.6771 -2.1832 0.7432 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5763 -2.7317 -0.9432 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8140 -3.1939 -0.3220 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2980 -2.5437 -0.2848 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9323 -2.1105 -0.3820 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2425 -1.0296 -1.6204 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5116 1.5138 0.2499 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
2 13 1 0 0 0 0
3 4 1 0 0 0 0
3 5 2 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
4 14 1 0 0 0 0
6 16 1 0 0 0 0
6 31 1 0 0 0 0
7 16 2 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 12 1 0 0 0 0
10 17 1 0 0 0 0
10 18 1 0 0 0 0
11 13 1 0 0 0 0
11 19 1 0 0 0 0
11 20 1 0 0 0 0
12 21 1 0 0 0 0
12 22 1 0 0 0 0
13 23 1 0 0 0 0
13 24 1 0 0 0 0
14 15 1 0 0 0 0
14 25 1 0 0 0 0
14 26 1 0 0 0 0
15 16 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
M ISO 4 21 2 22 2 23 2 24 2
4. 国际命名与标识
4.1 IUPAC Name
3-[amino-[bis(2-chloro-2,2-dideuterioethyl)amino]phosphoryl]oxypropanoic acid
4.2 InChl
InChI=1S/C7H15Cl2N2O4P/c8-2-4-11(5-3-9)16(10,14)15-6-1-7(12)13/h1-6H2,(H2,10,14)(H,12,13)/i2D2,3D2
4.3 InChlKey
QLAKAJLYYGOZQL-RRVWJQJTSA-N
4.4 Canonical SMILES
C(COP(=O)(N)N(CCCl)CCCl)C(=O)O
4.5 lsomeric SMILES
[2H]C([2H])(CN(CC([2H])([2H])Cl)P(=O)(N)OCCC(=O)O)Cl
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
