3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 1 0 0 0 0 0999 V2000
-4.1169 0.0980 0.1283 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6539 -2.1448 -0.3992 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2866 3.0568 -1.8449 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7405 4.1089 0.5138 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8229 -2.0138 0.9165 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3230 0.1935 -0.6968 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8423 -0.2668 0.6791 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4213 -1.4541 -0.1728 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6549 -1.1169 -0.4155 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8882 0.8972 0.6317 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4261 -2.3796 0.5009 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8287 -1.5705 0.4422 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0874 -0.8555 -1.8530 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5198 1.4476 -0.5960 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3735 1.4258 1.8155 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0454 -1.9244 0.2912 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6369 2.5266 -0.6398 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4904 2.5046 1.7716 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1221 3.0551 0.5439 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0835 -1.5518 0.1192 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4271 -1.1063 -0.0872 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4863 -1.7797 0.5213 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6782 0.0008 -0.8978 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7966 -1.3462 0.3191 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9884 0.4345 -1.0997 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0477 -0.2391 -0.4915 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0322 -0.5764 1.7150 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0603 -1.1617 -1.1665 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5306 -3.3906 0.0872 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6417 -2.4776 1.5712 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2587 -2.5048 0.0666 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6103 -0.8048 0.4846 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5016 -1.7563 1.4718 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4795 -1.7641 -2.3216 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8461 -0.0675 -1.9028 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2360 -0.5214 -2.4569 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9292 1.0541 -1.5227 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6510 1.0068 2.7790 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0966 2.9063 2.7013 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7347 2.5618 -2.5521 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9925 4.3380 1.4249 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2920 -2.6437 1.1534 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8636 0.5351 -1.3806 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1697 1.2983 -1.7338 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4612 -2.7511 1.4376 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3037 0.9693 -1.2832 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 9 1 0 0 0 0
2 8 1 0 0 0 0
2 9 1 0 0 0 0
3 17 1 0 0 0 0
3 40 1 0 0 0 0
4 19 1 0 0 0 0
4 41 1 0 0 0 0
5 24 1 0 0 0 0
5 45 1 0 0 0 0
6 26 1 0 0 0 0
6 46 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 27 1 0 0 0 0
8 11 1 0 0 0 0
8 28 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
10 14 2 0 0 0 0
10 15 1 0 0 0 0
11 16 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 17 1 0 0 0 0
14 37 1 0 0 0 0
15 18 2 0 0 0 0
15 38 1 0 0 0 0
16 20 3 0 0 0 0
17 19 2 0 0 0 0
18 19 1 0 0 0 0
18 39 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
22 42 1 0 0 0 0
23 25 2 0 0 0 0
23 43 1 0 0 0 0
24 26 2 0 0 0 0
25 26 1 0 0 0 0
25 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[3-[5-(3,4-dihydroxyphenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-ynyl]benzene-1,2-diol
4.2 InChl
InChI=1S/C20H20O6/c1-20(2)25-18(5-3-4-12-6-8-14(21)16(23)10-12)19(26-20)13-7-9-15(22)17(24)11-13/h6-11,18-19,21-24H,5H2,1-2H3
4.3 InChlKey
RPLWVTHJIPAEKA-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(OC(C(O1)C2=CC(=C(C=C2)O)O)CC#CC3=CC(=C(C=C3)O)O)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
