3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 37 0 0 0 0 0 0 0999 V2000
-0.0232 -0.0198 0.9094 P 0 0 0 0 0 0 0 0 0 0 0 0
0.0043 -0.0324 2.4379 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6053 -0.4953 0.2860 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2290 -1.1487 0.2724 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3776 1.6322 0.3109 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7068 -1.1158 -0.9592 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8495 -0.8440 -0.9185 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5278 2.2795 -0.5000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7536 -0.2505 1.0388 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5270 -2.2813 0.9964 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5771 2.1969 0.6829 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9567 -1.4914 -1.4514 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8188 -1.7178 -1.4112 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2175 3.5582 -0.9631 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0035 -0.6262 0.5467 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4963 -3.1551 0.5038 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8874 3.4755 0.2200 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1050 -1.2467 -0.6985 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1421 -2.8733 -0.7002 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9901 4.1561 -0.6030 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8333 -1.3072 -1.5718 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5984 0.0380 -1.4960 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4738 1.8457 -0.7968 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6864 0.2361 2.0074 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0233 -2.5068 1.9303 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2747 1.6697 1.3253 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0363 -1.9717 -2.4222 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3182 -1.5010 -2.3510 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9160 4.0886 -1.6035 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8978 -0.4343 1.1323 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7470 -4.0557 1.0567 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8274 3.9414 0.5008 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0783 -1.5382 -1.0822 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8956 -3.5545 -1.0845 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2316 5.1518 -0.9632 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 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
3 6 2 0 0 0 0
3 9 1 0 0 0 0
4 7 2 0 0 0 0
4 10 1 0 0 0 0
5 8 2 0 0 0 0
5 11 1 0 0 0 0
6 12 1 0 0 0 0
6 21 1 0 0 0 0
7 13 1 0 0 0 0
7 22 1 0 0 0 0
8 14 1 0 0 0 0
8 23 1 0 0 0 0
9 15 2 0 0 0 0
9 24 1 0 0 0 0
10 16 2 0 0 0 0
10 25 1 0 0 0 0
11 17 2 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 18 1 0 0 0 0
15 30 1 0 0 0 0
16 19 1 0 0 0 0
16 31 1 0 0 0 0
17 20 1 0 0 0 0
17 32 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
4. 国际命名与标识
4.1 IUPAC Name
diphenylphosphorylbenzene
4.2 InChl
InChI=1S/C18H15OP/c19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H
4.3 InChlKey
FIQMHBFVRAXMOP-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)P(=O)(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
