3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 64 0 0 0 0 0 0 0999 V2000
1.6794 4.7730 -0.0889 P 0 0 0 0 0 0 0 0 0 0 0 0
0.2642 3.9915 -0.0014 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0704 0.9139 -0.8067 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1561 -3.7294 -1.4471 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2572 -2.9020 1.4490 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7678 -0.4064 0.8051 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4361 -1.5519 0.4006 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5799 -2.8926 -0.4009 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4052 4.4344 1.3163 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2450 6.3213 0.0920 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4887 4.4959 -1.3224 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3155 0.6926 0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0803 0.4261 -0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6386 0.1129 0.1639 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2431 -0.4312 -0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1947 -0.1338 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1615 2.0789 0.0797 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2345 1.8123 -0.0804 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1136 2.6388 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8190 -1.1291 0.7726 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7336 0.7959 -0.3652 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4621 -0.0063 0.3651 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1447 -1.6828 -0.7710 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0090 0.2368 -0.2857 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2654 -2.5093 -0.8508 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0943 -1.6881 0.8520 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5829 -0.8329 0.2852 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1894 -1.0052 0.3228 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4845 -2.0845 -0.3227 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7997 2.1770 -1.4114 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8746 -4.0871 -1.9609 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0862 -3.5330 1.9638 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7826 0.8856 1.4091 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8454 -2.3858 -0.6812 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7960 -3.7957 0.6811 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3148 -1.2124 0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0039 2.7591 0.1755 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2208 2.2481 -0.1804 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9619 -1.6173 1.2194 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5602 1.7378 -0.8709 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5015 0.9491 0.8736 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2009 -1.9702 -1.2171 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1616 2.0733 -2.2957 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4019 2.8966 -0.6876 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7577 2.5774 -1.7596 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9690 -5.0919 -2.3863 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5682 -3.4263 -2.7790 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1222 -4.1507 -1.1671 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6423 -2.9555 2.7819 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3659 -3.7614 1.1706 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4001 -4.4920 2.3896 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1389 0.9252 2.2946 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5514 1.6750 0.6855 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8058 1.0657 1.7555 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8601 -1.8212 -1.6188 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1806 -3.2504 -0.7742 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8573 -2.7441 -0.4734 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9571 -4.4925 0.7749 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9354 -3.2479 1.6184 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7039 -4.3684 0.4730 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3210 4.7523 1.4660 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9231 7.0205 -0.0246 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
1 11 2 0 0 0 0
2 19 1 0 0 0 0
3 24 1 0 0 0 0
3 30 1 0 0 0 0
4 25 1 0 0 0 0
4 31 1 0 0 0 0
5 26 1 0 0 0 0
5 32 1 0 0 0 0
6 27 1 0 0 0 0
6 33 1 0 0 0 0
7 28 1 0 0 0 0
7 34 1 0 0 0 0
8 29 1 0 0 0 0
8 35 1 0 0 0 0
9 61 1 0 0 0 0
10 62 1 0 0 0 0
12 14 1 0 0 0 0
12 16 2 0 0 0 0
12 17 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
13 18 2 0 0 0 0
14 20 2 0 0 0 0
14 21 1 0 0 0 0
15 22 2 0 0 0 0
15 23 1 0 0 0 0
16 36 1 0 0 0 0
17 19 2 0 0 0 0
17 37 1 0 0 0 0
18 19 1 0 0 0 0
18 38 1 0 0 0 0
20 26 1 0 0 0 0
20 39 1 0 0 0 0
21 24 2 0 0 0 0
21 40 1 0 0 0 0
22 27 1 0 0 0 0
22 41 1 0 0 0 0
23 25 2 0 0 0 0
23 42 1 0 0 0 0
24 28 1 0 0 0 0
25 29 1 0 0 0 0
26 28 2 0 0 0 0
27 29 2 0 0 0 0
30 43 1 0 0 0 0
30 44 1 0 0 0 0
30 45 1 0 0 0 0
31 46 1 0 0 0 0
31 47 1 0 0 0 0
31 48 1 0 0 0 0
32 49 1 0 0 0 0
32 50 1 0 0 0 0
32 51 1 0 0 0 0
33 52 1 0 0 0 0
33 53 1 0 0 0 0
33 54 1 0 0 0 0
34 55 1 0 0 0 0
34 56 1 0 0 0 0
34 57 1 0 0 0 0
35 58 1 0 0 0 0
35 59 1 0 0 0 0
35 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[3,5-bis(3,4,5-trimethoxyphenyl)phenyl] dihydrogen phosphate
4.2 InChl
InChI=1S/C24H27O10P/c1-28-19-10-16(11-20(29-2)23(19)32-5)14-7-15(9-18(8-14)34-35(25,26)27)17-12-21(30-3)24(33-6)22(13-17)31-4/h7-13H,1-6H3,(H2,25,26,27)
4.3 InChlKey
UGUOUFLCZFMHNI-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1OC)OC)C2=CC(=CC(=C2)OP(=O)(O)O)C3=CC(=C(C(=C3)OC)OC)OC
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
