3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 35 0 0 0 0 0 0 0999 V2000
-0.0149 -1.5588 -0.1947 P 0 0 0 0 0 0 0 0 0 0 0 0
-0.7094 -0.2509 0.4609 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4489 -1.6011 0.4871 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7699 -2.7914 0.5362 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0247 -1.6239 -1.6955 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0103 0.1142 0.2974 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4423 -0.6853 0.2669 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6775 0.8606 -0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4596 1.1774 -0.1802 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8592 -0.6650 -0.4887 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2189 0.3782 -0.6014 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4950 1.2667 0.9159 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6660 -0.8253 0.9133 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1927 -0.2917 -0.6562 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2304 1.3120 -0.8256 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8286 1.6398 0.7486 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6774 0.1086 0.6893 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1030 1.2605 -0.2164 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5416 2.1753 -0.4197 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5289 -1.5688 -0.9880 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2802 0.5268 -1.1221 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8383 1.8772 1.5296 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8398 -1.6563 1.5910 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8452 -0.9076 -1.2694 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0495 2.1401 -1.5059 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1948 2.5389 1.2372 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6314 -0.0083 1.1966 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2155 2.3494 -0.1785 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4867 0.9328 -1.1886 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7193 0.8163 0.5714 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1740 2.2926 0.4670 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1684 1.8558 -1.2581 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1256 3.1623 -0.6489 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5786 -3.7064 0.2392 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
1 5 2 0 0 0 0
2 6 1 0 0 0 0
3 7 1 0 0 0 0
4 34 1 0 0 0 0
6 10 2 0 0 0 0
6 12 1 0 0 0 0
7 11 2 0 0 0 0
7 13 1 0 0 0 0
8 14 2 0 0 0 0
8 16 1 0 0 0 0
8 18 1 0 0 0 0
9 15 2 0 0 0 0
9 17 1 0 0 0 0
9 19 1 0 0 0 0
10 14 1 0 0 0 0
10 20 1 0 0 0 0
11 15 1 0 0 0 0
11 21 1 0 0 0 0
12 16 2 0 0 0 0
12 22 1 0 0 0 0
13 17 2 0 0 0 0
13 23 1 0 0 0 0
14 24 1 0 0 0 0
15 25 1 0 0 0 0
16 26 1 0 0 0 0
17 27 1 0 0 0 0
18 28 1 0 0 0 0
18 29 1 0 0 0 0
18 30 1 0 0 0 0
19 31 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
bis(4-methylphenyl) hydrogen phosphate
4.2 InChl
InChI=1S/C14H15O4P/c1-11-3-7-13(8-4-11)17-19(15,16)18-14-9-5-12(2)6-10-14/h3-10H,1-2H3,(H,15,16)
4.3 InChlKey
PLUDEAUQZKPAIN-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)OP(=O)(O)OC2=CC=C(C=C2)C
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
