3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 33 0 0 0 0 0 0 0999 V2000
-0.0910 -0.0391 0.7534 P 0 0 0 0 0 0 0 0 0 0 0 0
1.7443 4.7629 0.0188 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5769 -3.6000 -0.0738 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1452 -0.9067 0.0320 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1024 1.0671 -0.1242 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3737 -1.6443 0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6104 0.3357 -0.1987 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9499 2.5213 0.3081 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8328 -1.9947 0.2735 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8090 -0.4562 0.3125 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9219 3.4283 -0.4351 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2161 -3.3201 -0.3716 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0627 -0.1544 -0.4981 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9779 0.9733 -1.2087 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1263 0.7684 0.1165 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2081 -1.6141 -1.0800 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2758 -2.4299 0.4048 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8366 1.4036 -0.1070 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4547 0.1364 -1.2649 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1153 2.6245 1.3888 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0701 2.8850 0.1330 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0262 -2.0442 1.3532 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5215 -1.2393 -0.1171 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0014 -0.2317 1.3701 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6157 -1.5360 0.2724 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9580 3.1315 -0.2435 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7361 3.3995 -1.5135 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6003 -4.1434 0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1080 -3.2741 -1.4596 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3179 0.9087 -0.4416 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9258 -0.4332 -1.5478 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3753 5.3172 -0.4714 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6575 -3.6722 0.8926 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9289 -0.6946 -0.5032 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
2 11 1 0 0 0 0
2 32 1 0 0 0 0
3 12 1 0 0 0 0
3 33 1 0 0 0 0
4 13 1 0 0 0 0
4 34 1 0 0 0 0
5 8 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
6 9 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
7 10 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
8 11 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
9 12 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 13 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 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
4. 国际命名与标识
4.1 IUPAC Name
3-[bis(3-hydroxypropyl)phosphanyl]propan-1-ol
4.2 InChl
InChI=1S/C9H21O3P/c10-4-1-7-13(8-2-5-11)9-3-6-12/h10-12H,1-9H2
4.3 InChlKey
YICAEXQYKBMDNH-UHFFFAOYSA-N
4.4 Canonical SMILES
C(CO)CP(CCCO)CCCO
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
