3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 0 0 0 0 0 0999 V2000
0.0024 0.0004 -0.2987 P 0 0 0 0 0 0 0 0 0 0 0 0
-1.0165 1.0554 0.3924 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4210 0.3487 0.3944 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4058 -1.4025 0.3939 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0026 0.0003 -1.8018 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3668 1.0678 0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1115 1.5180 0.2242 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2612 -2.5852 0.2239 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9762 0.1199 -0.5980 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5927 2.5123 -0.5987 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3822 -2.6332 -0.5985 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1417 2.0291 0.8732 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3271 1.7021 0.8754 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1876 -3.7299 0.8748 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3602 0.1332 -0.7712 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2970 3.7037 -0.7726 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0615 -3.8390 -0.7723 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5257 2.0423 0.7001 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0312 2.8935 0.7015 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4920 -4.9357 0.7010 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1349 1.0944 -0.1221 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5162 3.8944 -0.1225 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6165 -4.9901 -0.1225 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4171 -0.6468 -1.1221 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6497 2.4113 -1.1230 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7666 -1.7661 -1.1227 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6725 2.7701 1.5147 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7319 0.9252 1.5177 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0631 -3.6919 1.5167 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8352 -0.6049 -1.4109 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8962 4.4836 -1.4136 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9374 -3.8820 -1.4131 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1291 2.7907 1.2055 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9806 3.0420 1.2076 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1455 -5.8321 1.2070 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2125 1.1046 -0.2568 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0645 4.8221 -0.2577 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1456 -5.9288 -0.2577 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 8 1 0 0 0 0
6 9 2 0 0 0 0
6 12 1 0 0 0 0
7 10 2 0 0 0 0
7 13 1 0 0 0 0
8 11 2 0 0 0 0
8 14 1 0 0 0 0
9 15 1 0 0 0 0
9 24 1 0 0 0 0
10 16 1 0 0 0 0
10 25 1 0 0 0 0
11 17 1 0 0 0 0
11 26 1 0 0 0 0
12 18 2 0 0 0 0
12 27 1 0 0 0 0
13 19 2 0 0 0 0
13 28 1 0 0 0 0
14 20 2 0 0 0 0
14 29 1 0 0 0 0
15 21 2 0 0 0 0
15 30 1 0 0 0 0
16 22 2 0 0 0 0
16 31 1 0 0 0 0
17 23 2 0 0 0 0
17 32 1 0 0 0 0
18 21 1 0 0 0 0
18 33 1 0 0 0 0
19 22 1 0 0 0 0
19 34 1 0 0 0 0
20 23 1 0 0 0 0
20 35 1 0 0 0 0
21 36 1 0 0 0 0
22 37 1 0 0 0 0
23 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
triphenyl phosphate
4.2 InChl
InChI=1S/C18H15O4P/c19-23(20-16-10-4-1-5-11-16,21-17-12-6-2-7-13-17)22-18-14-8-3-9-15-18/h1-15H
4.3 InChlKey
XZZNDPSIHUTMOC-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3
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
