3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 68 0 1 0 0 0 0 0999 V2000
3.5500 0.6701 -0.1698 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5696 -0.6669 -0.4667 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8435 -2.5747 0.8508 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1700 -1.2879 -2.7751 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1856 -0.0489 1.8513 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0777 -0.6963 0.7994 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9984 -1.1438 0.5522 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3860 3.4285 -0.5671 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1988 -3.4512 1.4161 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9053 1.7928 1.2149 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0977 -0.6645 -0.4478 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6450 -1.6541 0.5790 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5834 -0.6661 -0.4532 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1508 -1.6095 0.5518 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7529 -0.3040 0.2117 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9160 0.7690 -0.1084 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8821 -0.3536 0.7113 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8900 -0.9794 -1.6223 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2062 -0.6675 -0.4622 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5049 -0.9800 -1.6268 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5127 -0.3542 0.7068 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1386 -0.1309 0.2516 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4656 2.0275 -0.3563 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7272 -1.6765 -0.1788 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2181 -1.8941 -0.1405 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8492 2.2030 -0.3154 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6836 1.1254 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5150 -2.9468 0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6763 0.4424 0.3359 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4861 -0.2070 -3.6504 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4009 0.2594 3.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0870 1.6892 0.5452 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8867 0.3496 -0.3510 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7080 2.8432 0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5077 1.5036 -0.8289 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9183 2.7504 -0.6197 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3702 3.1039 1.3862 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4579 -0.9359 -1.4512 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3414 -1.4152 1.6043 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3163 -2.6718 0.3402 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4676 -0.1018 1.5882 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -1.2248 -2.5340 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8191 2.8695 -0.5913 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9870 -1.3311 -1.1892 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9274 -2.6704 -0.8578 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9031 -2.2000 0.8645 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7621 1.2613 0.0149 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2898 -3.7235 -0.6141 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5909 -2.7490 0.1074 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5176 -1.9797 0.6513 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1356 0.5174 -3.1488 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5721 0.2847 -3.9983 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0172 -0.6116 -4.5163 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1977 1.1644 2.8514 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2051 -0.5960 3.3193 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0987 0.4739 3.8180 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3542 3.3694 -0.4963 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3678 -0.6098 -0.5153 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7275 -4.2571 1.5451 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3091 3.8439 0.1926 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4514 1.4318 -1.3617 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4032 3.6483 -0.9918 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4303 2.9979 1.9380 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1233 3.5673 0.4250 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0281 3.7321 1.9962 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 16 1 0 0 0 0
2 19 1 0 0 0 0
2 25 1 0 0 0 0
3 14 2 0 0 0 0
4 20 1 0 0 0 0
4 30 1 0 0 0 0
5 21 1 0 0 0 0
5 31 1 0 0 0 0
6 24 1 0 0 0 0
6 29 1 0 0 0 0
7 22 1 0 0 0 0
7 50 1 0 0 0 0
8 26 1 0 0 0 0
8 57 1 0 0 0 0
9 28 1 0 0 0 0
9 59 1 0 0 0 0
10 32 1 0 0 0 0
10 37 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 38 1 0 0 0 0
12 14 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 17 2 0 0 0 0
13 18 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
15 22 2 0 0 0 0
16 23 2 0 0 0 0
17 21 1 0 0 0 0
17 41 1 0 0 0 0
18 20 2 0 0 0 0
18 42 1 0 0 0 0
19 20 1 0 0 0 0
19 21 2 0 0 0 0
22 27 1 0 0 0 0
23 26 1 0 0 0 0
23 43 1 0 0 0 0
24 25 1 0 0 0 0
24 28 1 0 0 0 0
24 44 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
26 27 2 0 0 0 0
27 47 1 0 0 0 0
28 48 1 0 0 0 0
28 49 1 0 0 0 0
29 32 1 0 0 0 0
29 33 2 0 0 0 0
30 51 1 0 0 0 0
30 52 1 0 0 0 0
30 53 1 0 0 0 0
31 54 1 0 0 0 0
31 55 1 0 0 0 0
31 56 1 0 0 0 0
32 34 2 0 0 0 0
33 35 1 0 0 0 0
33 58 1 0 0 0 0
34 36 1 0 0 0 0
34 60 1 0 0 0 0
35 36 2 0 0 0 0
35 61 1 0 0 0 0
36 62 1 0 0 0 0
37 63 1 0 0 0 0
37 64 1 0 0 0 0
37 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-5,7-dihydroxy-2-[4-[(2R)-3-hydroxy-2-(2-methoxyphenoxy)propoxy]-3,5-dimethoxyphenyl]-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C27H28O10/c1-32-20-6-4-5-7-21(20)36-17(13-28)14-35-27-24(33-2)8-15(9-25(27)34-3)22-12-19(31)26-18(30)10-16(29)11-23(26)37-22/h4-11,17,22,28-30H,12-14H2,1-3H3/t17-,22+/m1/s1
4.3 InChlKey
BHZYGNYHCAQMLT-VGSWGCGISA-N
4.4 Canonical SMILES
COC1=CC=CC=C1O[C@H](CO)COC2=C(C=C(C=C2OC)[C@@H]3CC(=O)C4=C(C=C(C=C4O3)O)O)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
