3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 0 0 0 0 0 0999 V2000
0.8488 -0.1057 0.7268 P 0 0 0 0 0 0 0 0 0 0 0 0
0.2962 -0.3453 2.1132 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0500 -0.9016 -1.6069 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8646 -0.4761 -0.3277 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4197 -0.5312 -0.5233 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1963 -1.1652 0.2650 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2145 1.6065 0.4235 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5455 -1.5914 0.1604 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5650 0.6919 -0.6289 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6273 -0.3707 0.0463 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9268 -1.5386 0.3473 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9463 0.7447 -0.4419 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3569 -0.6117 -0.2633 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5027 2.0286 -0.8685 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0798 -2.5398 0.4355 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2086 2.5070 1.4813 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8226 -2.8564 0.4918 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8634 1.9028 -1.1527 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1041 -0.3143 0.2461 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4157 -1.4444 -0.6259 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7896 3.3728 -1.1064 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1386 -3.3725 0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4954 3.8513 1.2434 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3064 -2.8247 -0.4577 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7859 4.2841 -0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4616 -2.4044 0.7307 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4954 1.6549 -0.6714 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4983 0.4542 -0.3792 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5087 1.3344 -1.7025 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1779 -2.9731 0.8541 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9862 2.1819 2.4926 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1968 -3.1820 -0.3455 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2022 -2.7163 1.3819 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5181 -3.6766 0.7020 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1303 1.6430 -1.9210 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5706 2.5883 -1.6342 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3909 2.4487 -0.3332 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3331 0.0307 1.2593 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5746 0.3668 -0.4712 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5609 -1.2989 0.0988 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3283 -1.0178 -1.0319 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0150 3.7098 -2.1139 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0542 -4.4471 0.2059 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4930 4.5609 2.0656 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1316 -3.4728 -0.7379 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0090 5.3307 -0.2357 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 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
3 5 2 0 0 0 0
4 5 1 0 0 0 0
4 8 2 0 0 0 0
4 9 1 0 0 0 0
6 13 2 0 0 0 0
6 15 1 0 0 0 0
7 14 2 0 0 0 0
7 16 1 0 0 0 0
8 11 1 0 0 0 0
8 17 1 0 0 0 0
9 12 2 0 0 0 0
9 18 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
10 19 1 0 0 0 0
11 26 1 0 0 0 0
12 27 1 0 0 0 0
13 20 1 0 0 0 0
13 28 1 0 0 0 0
14 21 1 0 0 0 0
14 29 1 0 0 0 0
15 22 2 0 0 0 0
15 30 1 0 0 0 0
16 23 2 0 0 0 0
16 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
20 24 2 0 0 0 0
20 41 1 0 0 0 0
21 25 2 0 0 0 0
21 42 1 0 0 0 0
22 24 1 0 0 0 0
22 43 1 0 0 0 0
23 25 1 0 0 0 0
23 44 1 0 0 0 0
24 45 1 0 0 0 0
25 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
diphenylphosphoryl-(2,4,6-trimethylphenyl)methanone
4.2 InChl
InChI=1S/C22H21O2P/c1-16-14-17(2)21(18(3)15-16)22(23)25(24,19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-15H,1-3H3
4.3 InChlKey
VFHVQBAGLAREND-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C(C(=C1)C)C(=O)P(=O)(C2=CC=CC=C2)C3=CC=CC=C3)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
