3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
29 29 0 1 0 0 0 0 0999 V2000
3.2423 2.7414 -0.4539 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.0499 -3.1090 -0.0006 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.8722 0.4645 0.7312 P 0 0 1 0 0 0 0 0 0 0 0 0
-1.7991 -0.8389 1.0568 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4506 1.1308 2.0186 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3915 -0.0904 -0.1919 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8291 1.4085 -0.2564 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5649 0.7183 -1.3177 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3864 -0.4345 -0.7388 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5106 -1.4543 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2589 0.9219 -0.7905 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2036 -1.1596 0.3851 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1951 1.4936 0.2630 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0715 -1.7924 -0.6915 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8671 0.3477 -2.0764 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.2371 1.4308 -1.8073 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.1239 -0.0278 -0.0355 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9381 -0.9320 -1.5439 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4107 2.2574 -0.6338 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1334 -2.2475 0.4114 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.7953 -1.9200 -0.6991 H 1 0 0 0 0 0 0 0 0 0 0 0
0.6467 1.7319 -1.2032 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8009 0.5460 -1.6640 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5275 -1.9403 0.7564 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7750 -0.8453 1.2645 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6631 1.9785 1.0829 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8911 0.7624 0.6764 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4681 -2.2161 -1.5006 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8089 -1.1121 -1.1194 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
2 14 1 0 0 0 0
3 4 1 0 0 0 0
3 5 2 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
4 10 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
7 8 1 0 0 0 0
7 19 1 0 0 0 0
8 9 1 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
9 10 1 0 0 0 0
9 17 1 0 0 0 0
9 18 1 0 0 0 0
10 20 1 0 0 0 0
10 21 1 0 0 0 0
11 13 1 0 0 0 0
11 22 1 0 0 0 0
11 23 1 0 0 0 0
12 14 1 0 0 0 0
12 24 1 0 0 0 0
12 25 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
M ISO 4 15 2 16 2 20 2 21 2
4. 国际命名与标识
4.1 IUPAC Name
N,N-bis(2-chloroethyl)-4,4,6,6-tetradeuterio-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine
4.2 InChl
InChI=1S/C7H15Cl2N2O2P/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14/h1-7H2,(H,10,12)/i4D2,7D2
4.3 InChlKey
CMSMOCZEIVJLDB-CTVJKLEYSA-N
4.4 Canonical SMILES
C1CNP(=O)(OC1)N(CCCl)CCCl
4.5 lsomeric SMILES
[2H]C1(CC(OP(=O)(N1)N(CCCl)CCCl)([2H])[2H])[2H]
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
