3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 34 0 1 0 0 0 0 0999 V2000
1.0229 -3.3084 -2.2772 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.3924 0.7336 -2.3018 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.3915 2.5115 -2.2971 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.0077 0.0147 0.6231 P 0 0 0 0 0 0 0 0 0 0 0 0
0.7607 -1.2429 -0.0503 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4850 -0.0103 -0.0427 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7208 1.2920 -0.0573 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0038 0.0190 2.1256 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2980 -2.5507 0.2399 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4023 1.0377 0.2207 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0917 1.5162 0.2240 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1569 -3.5583 -0.5160 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6936 0.7684 -0.5439 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5570 2.7525 -0.5374 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3945 -2.7753 1.7434 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6606 1.0886 1.7210 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2516 1.7118 1.7261 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7463 -2.6444 -0.0803 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9671 1.9878 -0.1104 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6757 0.6461 -0.0983 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8509 -4.5867 -0.3038 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2156 -3.4413 -0.2645 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4430 1.5417 -0.3518 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1119 -0.2080 -0.2803 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6071 2.9796 -0.3320 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9465 3.6248 -0.2837 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3422 -3.8433 1.9822 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3260 -2.3742 2.1567 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4452 -2.3107 2.2679 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5515 1.6855 1.9444 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7982 0.0872 2.1427 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8321 1.5698 2.2482 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2143 2.1805 1.9579 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4543 2.3361 2.1432 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2517 0.7532 2.2525 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 14 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 8 2 0 0 0 0
5 9 1 0 0 0 0
6 10 1 0 0 0 0
7 11 1 0 0 0 0
9 12 1 0 0 0 0
9 15 1 0 0 0 0
9 18 1 0 0 0 0
10 13 1 0 0 0 0
10 16 1 0 0 0 0
10 19 1 0 0 0 0
11 14 1 0 0 0 0
11 17 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 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
15 29 1 0 0 0 0
16 30 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
17 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tris(1-chloropropan-2-yl) phosphate
4.2 InChl
InChI=1S/C9H18Cl3O4P/c1-7(4-10)14-17(13,15-8(2)5-11)16-9(3)6-12/h7-9H,4-6H2,1-3H3
4.3 InChlKey
KVMPUXDNESXNOH-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(CCl)OP(=O)(OC(C)CCl)OC(C)CCl
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
