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
-0.0879 -0.0621 1.0592 P 0 0 0 0 0 0 0 0 0 0 0 0
2.8589 -0.9587 1.3713 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3532 0.3448 0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7872 -1.5818 0.3335 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2334 1.2717 0.5659 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6260 -0.1483 0.2991 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1582 1.1705 -1.0947 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4086 -1.9785 -0.9473 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3519 0.9735 -0.2069 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6997 -2.3415 1.0622 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9811 2.5813 0.9645 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7040 0.1843 -0.5212 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2361 1.5031 -1.9152 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5090 1.0100 -1.6285 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9452 -3.1404 -1.5021 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2256 1.9932 -0.5844 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2362 -3.5035 0.5075 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8547 3.6010 0.5871 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8589 -3.9029 -0.7747 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9770 3.3070 -0.1874 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2022 -0.3227 2.5999 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1956 1.5551 -1.4100 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2899 -1.4230 -1.5623 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5982 -0.0257 -0.5468 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0080 -2.0480 2.0627 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1142 2.8333 1.5707 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6986 -0.1969 -0.3059 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0836 2.1373 -2.7837 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3477 1.2667 -2.2689 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6535 -3.4509 -2.5012 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0995 1.7652 -1.1878 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9481 -4.0972 1.0735 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6616 4.6240 0.8965 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2773 -4.8072 -1.2068 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6572 4.1011 -0.4813 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4899 0.4667 2.8589 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2111 0.0968 2.5343 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1899 -1.0774 3.3911 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
1 5 1 0 0 0 0
2 6 1 0 0 0 0
2 21 1 0 0 0 0
3 6 1 0 0 0 0
3 7 2 0 0 0 0
4 8 2 0 0 0 0
4 10 1 0 0 0 0
5 9 2 0 0 0 0
5 11 1 0 0 0 0
6 12 2 0 0 0 0
7 13 1 0 0 0 0
7 22 1 0 0 0 0
8 15 1 0 0 0 0
8 23 1 0 0 0 0
9 16 1 0 0 0 0
9 24 1 0 0 0 0
10 17 2 0 0 0 0
10 25 1 0 0 0 0
11 18 2 0 0 0 0
11 26 1 0 0 0 0
12 14 1 0 0 0 0
12 27 1 0 0 0 0
13 14 2 0 0 0 0
13 28 1 0 0 0 0
14 29 1 0 0 0 0
15 19 2 0 0 0 0
15 30 1 0 0 0 0
16 20 2 0 0 0 0
16 31 1 0 0 0 0
17 19 1 0 0 0 0
17 32 1 0 0 0 0
18 20 1 0 0 0 0
18 33 1 0 0 0 0
19 34 1 0 0 0 0
20 35 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2-methoxyphenyl)-diphenylphosphane
4.2 InChl
InChI=1S/C19H17OP/c1-20-18-14-8-9-15-19(18)21(16-10-4-2-5-11-16)17-12-6-3-7-13-17/h2-15H,1H3
4.3 InChlKey
GBXNVYBGIFEOEM-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=CC=C1P(C2=CC=CC=C2)C3=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
