3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 52 0 0 0 0 0 0 0999 V2000
0.3389 2.8198 -0.1159 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8597 -1.7616 -0.4573 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9015 1.8760 -0.9828 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5972 -1.1485 0.0449 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7791 -0.1143 1.0314 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4773 -3.1249 -0.7872 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0481 0.5042 -0.2776 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3763 0.0439 -0.7192 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3579 1.1047 0.1633 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0801 -0.4157 -0.4817 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3118 1.8731 -0.3104 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7769 0.7832 0.3863 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3293 0.0442 -0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4897 -0.9307 -0.9381 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6401 1.4137 -0.7524 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8267 -0.2616 -0.3514 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6085 2.3300 -0.5479 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4821 0.0432 -0.5629 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9444 2.3795 0.1005 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5663 -1.0538 -1.3782 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4164 1.2184 1.5469 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4662 0.1737 0.8093 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9446 -1.5940 0.3370 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7611 0.9137 1.7584 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7500 -2.5210 -0.9806 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1617 -1.5415 0.9111 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3352 -0.7621 0.3882 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4346 -2.2915 2.1878 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1445 -1.7180 -1.6226 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3165 -0.4687 -1.4841 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8080 3.3985 -0.5721 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9852 -0.2948 -1.4700 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6003 3.2345 0.2108 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5443 -0.5960 -1.5709 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0240 -1.0121 -2.3319 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8829 1.7916 2.3014 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1891 -2.2089 0.8251 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2464 1.2583 2.6676 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2745 -3.0614 -1.7750 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3233 -2.6180 -0.0533 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9212 -1.9565 -0.3175 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8917 2.8484 -0.9680 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1519 -1.4438 0.1286 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1106 -0.1648 -0.4969 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6971 -0.0702 1.1565 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2474 -3.0099 2.0382 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5606 -2.8488 2.5411 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7268 -1.5958 2.9813 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0481 0.2675 1.8845 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6361 -4.0532 -0.5451 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 19 1 0 0 0 0
2 10 1 0 0 0 0
2 41 1 0 0 0 0
3 15 1 0 0 0 0
3 42 1 0 0 0 0
4 13 2 0 0 0 0
5 22 1 0 0 0 0
5 49 1 0 0 0 0
6 25 1 0 0 0 0
6 50 1 0 0 0 0
7 10 1 0 0 0 0
7 11 2 0 0 0 0
7 13 1 0 0 0 0
8 10 2 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
9 19 2 0 0 0 0
11 17 1 0 0 0 0
12 18 2 0 0 0 0
12 21 1 0 0 0 0
14 23 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 17 2 0 0 0 0
16 18 1 0 0 0 0
16 20 1 0 0 0 0
16 22 2 0 0 0 0
17 31 1 0 0 0 0
18 32 1 0 0 0 0
19 33 1 0 0 0 0
20 25 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
21 24 2 0 0 0 0
21 36 1 0 0 0 0
22 24 1 0 0 0 0
23 26 2 0 0 0 0
23 37 1 0 0 0 0
24 38 1 0 0 0 0
25 39 1 0 0 0 0
25 40 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
27 43 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
28 46 1 0 0 0 0
28 47 1 0 0 0 0
28 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,7-dihydroxy-3-[4-hydroxy-3-(2-hydroxyethyl)phenyl]-6-(3-methylbut-2-enyl)chromen-4-one
4.2 InChl
InChI=1S/C22H22O6/c1-12(2)3-5-15-18(25)10-19-20(21(15)26)22(27)16(11-28-19)13-4-6-17(24)14(9-13)7-8-23/h3-4,6,9-11,23-26H,5,7-8H2,1-2H3
4.3 InChlKey
XCNINBCTOOSGSD-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=C(C2=C(C=C1O)OC=C(C2=O)C3=CC(=C(C=C3)O)CCO)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
