3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 35 0 0 0 0 0 0 0999 V2000
-4.0854 -2.6944 0.4196 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-5.2010 2.3348 0.6020 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.6371 0.0722 -0.2870 P 0 0 0 0 0 0 0 0 0 0 0 0
-2.1240 -0.2551 -0.7520 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6204 -0.0453 -1.4182 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7737 0.0695 -0.4383 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4706 -0.1343 0.3378 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0224 0.0311 0.4473 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2612 -0.1101 -0.5958 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3298 0.1610 -0.3373 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0438 -0.2708 0.1710 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5433 0.0437 0.5862 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8462 0.1337 -0.1920 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9790 -1.0462 1.0538 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5567 1.7102 0.4029 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8580 -0.7088 -1.2071 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7381 1.0313 -0.9647 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3709 0.6534 1.0942 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5055 -1.0923 0.8703 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9620 0.8362 1.1900 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0312 -0.9136 1.0054 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3441 -0.9066 -1.3458 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2347 0.8311 -1.1591 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3507 1.1252 -0.8592 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3750 -0.6227 -1.1032 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0550 -1.2268 0.7037 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1551 0.5365 0.8999 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5162 0.8402 1.3389 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5128 -0.9116 1.1231 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9187 -0.6712 -0.9304 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7002 0.0493 0.4874 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9235 1.0907 -0.7179 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9413 -0.8083 1.5148 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2137 -1.0171 1.8331 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0662 1.7285 1.3788 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0277 2.3886 -0.2714 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
2 15 1 0 0 0 0
3 4 1 0 0 0 0
3 5 2 0 0 0 0
3 14 1 0 0 0 0
3 15 1 0 0 0 0
4 11 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
7 9 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
8 10 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
9 11 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 12 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 13 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[bis(chloromethyl)phosphoryloxy]octane
4.2 InChl
InChI=1S/C10H21Cl2O2P/c1-2-3-4-5-6-7-8-14-15(13,9-11)10-12/h2-10H2,1H3
4.3 InChlKey
LDCXFYGOFVCRQO-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCOP(=O)(CCl)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
