3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 31 0 1 0 0 0 0 0999 V2000
-2.7311 -3.4339 0.0520 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.1808 2.1426 -1.0750 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.3179 0.1939 1.0824 P 0 0 1 0 0 0 0 0 0 0 0 0
0.7854 1.7557 1.1582 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5905 -0.6858 -0.8888 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1602 -0.2666 2.4382 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1700 -2.0399 -1.2030 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8380 0.1166 -0.1074 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6644 -0.6077 0.5137 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3873 0.0157 -0.5951 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7439 1.4651 -0.2502 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5095 2.3067 0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2713 -1.2187 -0.5133 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0009 0.9871 0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2137 -1.7993 0.5296 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7731 1.0684 -1.2554 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7622 0.0044 -1.4965 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3031 1.9159 -1.0788 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4209 1.4706 0.6146 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5624 -1.6041 0.3290 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8085 3.3231 0.3354 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8474 2.3742 -0.8073 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3981 -1.8739 -0.6116 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7084 -1.2305 -1.5167 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6419 1.9989 0.2798 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6322 0.7175 0.9050 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7468 -1.9034 1.5101 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1455 -1.2427 0.6391 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1545 1.4649 -2.0669 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2050 0.1182 -1.5720 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4568 -2.4308 -0.3600 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
2 16 1 0 0 0 0
3 4 1 0 0 0 0
3 6 2 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
4 12 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
7 31 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
9 10 1 0 0 0 0
9 20 1 0 0 0 0
10 11 1 0 0 0 0
10 17 1 0 0 0 0
11 12 1 0 0 0 0
11 18 1 0 0 0 0
11 19 1 0 0 0 0
12 21 1 0 0 0 0
12 22 1 0 0 0 0
13 15 1 0 0 0 0
13 23 1 0 0 0 0
13 24 1 0 0 0 0
14 16 1 0 0 0 0
14 25 1 0 0 0 0
14 26 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,4R)-N,N-bis(2-chloroethyl)-4-hydroperoxy-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine
4.2 InChl
InChI=1S/C7H15Cl2N2O4P/c8-2-4-11(5-3-9)16(13)10-7(15-12)1-6-14-16/h7,12H,1-6H2,(H,10,13)/t7-,16-/m1/s1
4.3 InChlKey
VPAWVRUHMJVRHU-VGDKGRGNSA-N
4.4 Canonical SMILES
C1CO[P@](=O)(N[C@@H]1OO)N(CCCl)CCCl
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
