3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 53 0 0 0 0 0 0 0999 V2000
0.6718 2.5738 -0.3322 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1689 -1.8023 0.5402 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9742 2.0638 0.4187 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8728 -0.0062 2.1341 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4426 -1.3593 -0.7115 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1924 0.3539 0.1201 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5747 0.1181 0.4911 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3649 1.7320 -0.0351 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3052 -0.4523 0.3837 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1901 0.6020 -0.1112 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1363 -0.2258 -0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9874 2.0953 -0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7404 1.4925 0.3259 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7624 -0.7446 0.7777 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6367 2.3003 0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5731 0.0859 -0.2489 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4196 -1.2689 -0.4737 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3568 -0.1967 0.8735 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0983 -0.1207 -1.5275 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7226 -1.5441 -0.6739 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6555 -0.6818 0.7183 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3968 -0.6056 -1.6826 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1755 -0.8863 -0.5598 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9268 -2.2768 1.8615 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3125 -2.0669 -1.9530 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7224 -1.3439 0.4339 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7334 2.1645 -0.7842 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2539 -1.3021 -0.0928 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2290 2.4342 1.0106 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6718 2.6094 -0.6889 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4864 -1.6015 1.4006 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4667 -0.1743 1.3933 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7666 3.3712 -0.0802 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7465 -1.4643 -1.3087 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5054 0.0936 -2.4137 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2639 -0.9011 1.5924 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7966 -0.7627 -2.6807 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2491 -3.3203 1.9155 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4750 -1.7011 2.6148 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1445 -2.2323 2.0792 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0757 -1.3784 -2.3295 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7724 -3.0469 -1.7908 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5505 -2.1794 -2.7313 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3993 -2.2043 0.4865 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3242 -0.4504 0.2385 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2777 -1.2505 1.4273 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6561 3.1867 -1.1661 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7811 1.9553 -0.5512 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3937 1.4671 -1.5570 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5561 -0.2556 2.7797 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8352 -1.4981 0.1676 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 12 1 0 0 0 0
2 9 1 0 0 0 0
2 24 1 0 0 0 0
3 13 1 0 0 0 0
3 27 1 0 0 0 0
4 18 1 0 0 0 0
4 50 1 0 0 0 0
5 23 1 0 0 0 0
5 51 1 0 0 0 0
6 8 1 0 0 0 0
6 9 2 0 0 0 0
6 11 1 0 0 0 0
7 9 1 0 0 0 0
7 13 2 0 0 0 0
7 14 1 0 0 0 0
8 15 2 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
10 16 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 15 1 0 0 0 0
14 17 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 33 1 0 0 0 0
16 18 2 0 0 0 0
16 19 1 0 0 0 0
17 20 2 0 0 0 0
17 34 1 0 0 0 0
18 21 1 0 0 0 0
19 22 2 0 0 0 0
19 35 1 0 0 0 0
20 25 1 0 0 0 0
20 26 1 0 0 0 0
21 23 2 0 0 0 0
21 36 1 0 0 0 0
22 23 1 0 0 0 0
22 37 1 0 0 0 0
24 38 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[5,7-dimethoxy-6-(3-methylbut-2-enyl)-2H-chromen-3-yl]benzene-1,3-diol
4.2 InChl
InChI=1S/C22H24O5/c1-13(2)5-7-17-20(25-3)11-21-18(22(17)26-4)9-14(12-27-21)16-8-6-15(23)10-19(16)24/h5-6,8-11,23-24H,7,12H2,1-4H3
4.3 InChlKey
QHJJASRUTXHRAL-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=C(C=C2C(=C1OC)C=C(CO2)C3=C(C=C(C=C3)O)O)OC)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
