3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 62 0 0 0 0 0 0 0999 V2000
-0.7278 1.3792 -0.2529 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7813 2.5399 -1.0970 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7397 -1.9608 0.1436 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2601 -2.4812 0.5779 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8381 1.6551 2.4250 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8571 2.6742 0.0835 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9752 -0.3301 -0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4574 -0.8435 0.3927 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5785 0.9747 -0.3145 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6929 0.4502 0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0457 -1.3210 0.3321 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4758 -1.8704 0.7965 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3241 -0.6874 -0.1201 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2721 0.2730 -0.4754 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5274 1.9343 -0.6696 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8746 1.5819 -0.7498 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0403 1.0362 0.1114 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6852 -0.0855 -0.5605 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0220 -0.4278 0.3242 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0369 -2.5906 -0.3901 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5699 -0.0385 0.4574 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5621 1.6150 1.2700 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8052 1.0095 -1.0563 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0324 -3.9165 -0.6277 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9193 0.7685 0.6397 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3416 -1.5993 1.2523 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8438 2.1651 1.2606 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0869 1.5596 -1.0657 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6062 2.1374 0.0929 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6146 -4.5802 -1.8435 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4213 -4.8675 0.3670 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2737 3.8463 -1.3572 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0658 -2.5240 1.5697 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3185 -1.3814 1.3018 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1487 2.9310 -0.8689 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0135 -0.4142 -1.5438 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2296 -0.7450 -0.7057 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5141 -1.9609 -1.1394 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2326 0.2924 1.4379 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4147 0.5662 -1.9693 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7087 1.6052 -0.0358 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9751 0.5020 0.5211 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7749 1.1211 1.6672 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7146 -2.4669 1.0182 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3878 -1.9049 1.1433 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1754 -1.3379 2.3036 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6820 -2.0827 -0.0489 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2434 2.6140 2.1667 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6758 1.5356 -1.9786 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8358 -5.1115 -2.3997 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0707 -3.8507 -2.5209 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3897 -5.2965 -1.5525 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6873 -4.4214 1.0386 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2074 -5.3349 0.9689 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8863 -5.6649 -0.1622 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8179 4.2896 -0.4651 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6015 3.8556 -2.2220 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1304 4.4766 -1.6184 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9550 1.2755 2.2918 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0545 3.0292 0.9673 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
2 16 1 0 0 0 0
2 32 1 0 0 0 0
3 13 1 0 0 0 0
3 47 1 0 0 0 0
4 11 2 0 0 0 0
5 22 1 0 0 0 0
5 59 1 0 0 0 0
6 29 1 0 0 0 0
6 60 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 13 2 0 0 0 0
8 10 2 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
9 15 2 0 0 0 0
10 17 1 0 0 0 0
12 20 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 14 1 0 0 0 0
14 16 2 0 0 0 0
14 18 1 0 0 0 0
15 16 1 0 0 0 0
15 35 1 0 0 0 0
17 22 2 0 0 0 0
17 23 1 0 0 0 0
18 21 2 0 0 0 0
18 36 1 0 0 0 0
19 21 1 0 0 0 0
19 25 1 0 0 0 0
19 26 1 0 0 0 0
19 37 1 0 0 0 0
20 24 2 0 0 0 0
20 38 1 0 0 0 0
21 39 1 0 0 0 0
22 27 1 0 0 0 0
23 28 2 0 0 0 0
23 40 1 0 0 0 0
24 30 1 0 0 0 0
24 31 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 29 2 0 0 0 0
27 48 1 0 0 0 0
28 29 1 0 0 0 0
28 49 1 0 0 0 0
30 50 1 0 0 0 0
30 51 1 0 0 0 0
30 52 1 0 0 0 0
31 53 1 0 0 0 0
31 54 1 0 0 0 0
31 55 1 0 0 0 0
32 56 1 0 0 0 0
32 57 1 0 0 0 0
32 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(2,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-[(E)-3-methylbut-1-enyl]-3-(3-methylbut-2-enyl)chromen-4-one
4.2 InChl
InChI=1S/C26H28O6/c1-14(2)6-9-18-21(31-5)13-22-23(24(18)29)25(30)19(10-7-15(3)4)26(32-22)17-11-8-16(27)12-20(17)28/h6-9,11-14,27-29H,10H2,1-5H3/b9-6+
4.3 InChlKey
KRGDFVQWQJIMEK-RMKNXTFCSA-N
4.4 Canonical SMILES
CC(C)C=CC1=C(C=C2C(=C1O)C(=O)C(=C(O2)C3=C(C=C(C=C3)O)O)CC=C(C)C)OC
4.5 lsomeric SMILES
CC(C)/C=C/C1=C(C=C2C(=C1O)C(=O)C(=C(O2)C3=C(C=C(C=C3)O)O)CC=C(C)C)OC
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
