3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 63 0 0 0 0 0 0 0999 V2000
1.2205 -0.0601 -0.5772 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2190 3.2563 0.6826 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3160 -2.4813 -0.5131 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1985 1.8352 1.4402 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9094 3.0964 1.3690 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8727 0.7568 -1.9507 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2390 2.7759 -2.9010 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5425 -0.1032 -0.2172 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2539 -1.2581 -0.5441 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1792 0.9425 0.4473 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4899 1.0785 -0.2759 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9143 0.9932 -0.7150 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5794 -2.3866 -1.2572 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9817 2.1522 0.3689 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4059 2.1483 0.7815 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6027 -1.3620 -0.2035 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5298 0.8422 0.7904 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0633 -0.1089 -0.6481 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7337 -0.0279 -0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2391 -0.3140 0.4624 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9249 -1.2096 -0.1225 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4245 1.9334 -1.6103 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5733 0.8311 -1.5436 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6744 -3.1889 -0.3570 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7540 1.8523 -2.0246 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3543 -3.4156 -0.4964 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9031 -0.7392 0.9251 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9894 -1.1242 2.2128 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4904 -4.2288 0.4429 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4007 -2.8283 -1.6592 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3788 3.1096 1.9565 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9934 -0.6121 3.2061 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0406 -2.1550 2.7648 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3154 -3.0833 -1.6774 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0670 -1.9927 -2.1409 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3399 -0.7521 0.4760 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2905 -0.3921 0.7294 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4692 -1.6983 -0.9401 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2806 -2.0054 0.2650 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7883 2.7275 -1.9955 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1706 -3.6453 0.4994 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6329 -0.0047 0.5872 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2302 -2.3729 -0.1994 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6098 2.5857 1.6128 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1085 -4.6586 1.2524 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9700 -5.0543 -0.0929 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2671 -3.6055 0.8972 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0228 -1.8617 -1.9946 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4532 -2.6800 -1.3998 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3740 -3.5245 -2.5044 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9631 4.0113 2.1628 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3778 3.0130 2.7431 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0618 2.2541 1.9889 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3070 -0.0518 -1.6435 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5314 3.4049 -3.1237 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6287 -1.4282 3.5649 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4846 -0.1589 4.0630 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6449 0.1489 2.7639 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0879 -1.6893 3.0365 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4538 -2.6192 3.6676 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8587 -2.9753 2.0644 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 11 1 0 0 0 0
2 14 1 0 0 0 0
2 31 1 0 0 0 0
3 16 1 0 0 0 0
3 43 1 0 0 0 0
4 17 1 0 0 0 0
4 44 1 0 0 0 0
5 15 2 0 0 0 0
6 23 1 0 0 0 0
6 54 1 0 0 0 0
7 25 1 0 0 0 0
7 55 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
9 13 1 0 0 0 0
9 16 1 0 0 0 0
10 15 1 0 0 0 0
10 17 2 0 0 0 0
11 12 1 0 0 0 0
11 14 2 0 0 0 0
12 19 2 0 0 0 0
12 22 1 0 0 0 0
13 24 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 15 1 0 0 0 0
16 20 2 0 0 0 0
17 20 1 0 0 0 0
18 19 1 0 0 0 0
18 21 1 0 0 0 0
18 23 2 0 0 0 0
19 36 1 0 0 0 0
20 37 1 0 0 0 0
21 27 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
22 25 2 0 0 0 0
22 40 1 0 0 0 0
23 25 1 0 0 0 0
24 26 2 0 0 0 0
24 41 1 0 0 0 0
26 29 1 0 0 0 0
26 30 1 0 0 0 0
27 28 2 0 0 0 0
27 42 1 0 0 0 0
28 32 1 0 0 0 0
28 33 1 0 0 0 0
29 45 1 0 0 0 0
29 46 1 0 0 0 0
29 47 1 0 0 0 0
30 48 1 0 0 0 0
30 49 1 0 0 0 0
30 50 1 0 0 0 0
31 51 1 0 0 0 0
31 52 1 0 0 0 0
31 53 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
33 59 1 0 0 0 0
33 60 1 0 0 0 0
33 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-3-methoxy-8-(3-methylbut-2-enyl)chromen-4-one
4.2 InChl
InChI=1S/C26H28O7/c1-13(2)6-8-15-10-16(11-20(29)22(15)30)24-26(32-5)23(31)21-19(28)12-18(27)17(25(21)33-24)9-7-14(3)4/h6-7,10-12,27-30H,8-9H2,1-5H3
4.3 InChlKey
ZHPPCSQOTUZTHR-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=C(C(=CC(=C1)C2=C(C(=O)C3=C(C=C(C(=C3O2)CC=C(C)C)O)O)OC)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
