3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 0 0 0 0 0 0999 V2000
2.7935 1.6727 1.1383 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7277 1.6667 -0.8862 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9942 -1.0375 -1.3250 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2332 -2.3425 -1.5402 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9666 -0.5654 0.7933 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6680 1.1023 -0.2039 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9690 0.6879 0.4157 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7717 0.9063 0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6048 0.5019 0.6399 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9548 0.0384 1.3298 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9496 -0.3337 -0.2186 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5210 -0.2311 -0.5693 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5139 0.6277 0.6191 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3993 1.4746 -0.6528 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1012 1.8894 -1.2727 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4652 2.0754 -1.4970 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4586 1.7458 0.8217 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7330 -1.3767 -0.7197 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3610 -1.3402 0.8708 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8646 0.5521 0.9603 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5889 -1.7720 0.5247 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0836 -1.4507 -0.3763 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6485 -0.4885 0.4618 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9237 -3.1657 0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7682 -0.8375 0.5794 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2694 -0.1140 1.4720 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4977 -0.0764 2.3229 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7932 0.7134 1.5171 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3856 2.3635 -1.9404 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0178 2.6033 1.3155 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7863 2.6907 -2.3333 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5479 -2.0646 0.8258 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3068 1.3007 1.6129 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6936 -2.2626 -0.7658 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0389 -3.8107 0.0712 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6631 -3.6158 0.7448 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3319 -3.1523 -0.9409 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5267 0.2201 0.6798 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3491 -0.9243 -0.3463 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4225 -1.1149 1.4128 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8338 2.2363 -1.6673 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2862 -2.2041 -1.6930 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3555 -1.3453 0.3614 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 17 1 0 0 0 0
2 14 1 0 0 0 0
2 41 1 0 0 0 0
3 12 2 0 0 0 0
4 18 1 0 0 0 0
4 42 1 0 0 0 0
5 23 1 0 0 0 0
5 43 1 0 0 0 0
6 8 1 0 0 0 0
6 9 2 0 0 0 0
6 15 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 14 2 0 0 0 0
8 12 1 0 0 0 0
8 17 2 0 0 0 0
9 26 1 0 0 0 0
10 19 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 18 2 0 0 0 0
13 20 2 0 0 0 0
14 16 1 0 0 0 0
15 16 2 0 0 0 0
15 29 1 0 0 0 0
16 31 1 0 0 0 0
17 30 1 0 0 0 0
18 22 1 0 0 0 0
19 21 2 0 0 0 0
19 32 1 0 0 0 0
20 23 1 0 0 0 0
20 33 1 0 0 0 0
21 24 1 0 0 0 0
21 25 1 0 0 0 0
22 23 2 0 0 0 0
22 34 1 0 0 0 0
24 35 1 0 0 0 0
24 36 1 0 0 0 0
24 37 1 0 0 0 0
25 38 1 0 0 0 0
25 39 1 0 0 0 0
25 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,7-dihydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]chromen-4-one
4.2 InChl
InChI=1S/C20H18O5/c1-11(2)3-4-13-7-12(5-6-16(13)22)15-10-25-18-9-14(21)8-17(23)19(18)20(15)24/h3,5-10,21-23H,4H2,1-2H3
4.3 InChlKey
SWDSVBNAMCDHTF-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=C(C=CC(=C1)C2=COC3=CC(=CC(=C3C2=O)O)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
