3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 60 0 1 0 0 0 0 0999 V2000
0.7298 1.9595 -0.6857 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8754 0.8319 -0.9869 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6862 -2.6608 -0.4337 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0001 -3.0501 1.3868 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7957 -1.9613 -0.3120 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3561 -0.2863 2.5108 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9827 -0.7031 0.2975 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2722 -0.9184 -0.7104 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3727 -1.9321 -0.7210 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5568 1.3877 -0.8346 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0742 -0.3737 -0.5534 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2304 0.9803 -0.6882 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5771 0.4366 -0.8453 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9462 -1.3284 -0.5644 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9287 -2.2181 0.6889 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8901 2.8384 -0.9818 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4835 -0.7812 -0.4038 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4912 0.3147 -0.3859 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2825 -2.8983 0.6526 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0372 1.5695 -0.5246 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1379 3.5181 0.3409 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9276 0.0491 -0.2039 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2671 4.1143 0.7689 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3938 -4.2114 -0.0711 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4745 0.0049 1.0802 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7474 -0.1602 -1.3147 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3493 -2.3475 1.2536 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4834 4.1671 -0.1171 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4459 4.7758 2.1059 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8353 -0.2477 1.2527 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1083 -0.4127 -1.1421 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6523 -0.4564 0.1415 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1829 -1.5680 -1.3676 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0389 -2.8563 -1.2102 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9958 -1.2787 1.2525 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6906 2.9638 -1.7143 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0553 3.3668 -1.4624 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6760 2.4441 -0.5222 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2849 3.5240 1.0193 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9849 1.7470 -0.6939 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4315 -3.1129 -0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3556 -3.2056 2.2786 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3929 -4.6499 0.0259 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6784 -4.9342 0.3336 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1943 -4.0830 -1.1393 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8450 0.1658 1.9529 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3382 -0.1304 -2.3217 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2768 -1.4013 1.7793 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3212 -2.8293 1.2332 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9244 5.1702 -0.0741 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2380 3.4591 0.2413 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3030 3.9755 -1.1746 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5419 4.6953 2.7186 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6714 5.8395 1.9806 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2662 4.3051 2.6572 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7393 -0.5746 -2.0117 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1808 -0.7984 2.5081 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2794 -0.3664 1.1583 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 20 1 0 0 0 0
2 13 1 0 0 0 0
2 40 1 0 0 0 0
3 14 1 0 0 0 0
3 41 1 0 0 0 0
4 15 1 0 0 0 0
4 42 1 0 0 0 0
5 17 2 0 0 0 0
6 30 1 0 0 0 0
6 57 1 0 0 0 0
7 32 1 0 0 0 0
7 58 1 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
8 14 2 0 0 0 0
9 15 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 12 1 0 0 0 0
10 13 2 0 0 0 0
10 16 1 0 0 0 0
11 12 2 0 0 0 0
11 14 1 0 0 0 0
11 17 1 0 0 0 0
15 19 1 0 0 0 0
15 35 1 0 0 0 0
16 21 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 18 1 0 0 0 0
18 20 2 0 0 0 0
18 22 1 0 0 0 0
19 24 1 0 0 0 0
19 27 2 0 0 0 0
20 38 1 0 0 0 0
21 23 2 0 0 0 0
21 39 1 0 0 0 0
22 25 2 0 0 0 0
22 26 1 0 0 0 0
23 28 1 0 0 0 0
23 29 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
25 30 1 0 0 0 0
25 46 1 0 0 0 0
26 31 2 0 0 0 0
26 47 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
30 32 2 0 0 0 0
31 32 1 0 0 0 0
31 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-(2-hydroxy-3-methylbut-3-enyl)-8-(3-methylbut-2-enyl)chromen-4-one
4.2 InChl
InChI=1S/C25H26O7/c1-12(2)5-7-15-22(29)16(10-19(27)13(3)4)23(30)21-24(31)17(11-32-25(15)21)14-6-8-18(26)20(28)9-14/h5-6,8-9,11,19,26-30H,3,7,10H2,1-2,4H3
4.3 InChlKey
FSQKKJIBNQATIX-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=C(C(=C(C2=C1OC=C(C2=O)C3=CC(=C(C=C3)O)O)O)CC(C(=C)C)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
