3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 59 0 0 0 0 0 0 0999 V2000
-1.3076 2.7574 0.7595 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3242 -1.9107 -0.0105 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7469 1.1691 1.2373 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0557 -0.9461 -0.2771 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0977 0.9175 -0.7921 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5530 2.6248 -2.3252 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7621 0.4066 0.3619 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0298 -0.3830 0.6098 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5675 1.3401 0.1487 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0147 1.2284 -0.0964 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1732 1.6955 0.6997 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6896 -0.6377 0.3155 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3409 0.1643 0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0323 -1.4924 0.5641 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1607 0.2608 0.4471 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4412 0.9069 0.9478 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7892 0.3663 0.6796 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5138 1.9478 0.9930 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9738 -0.6674 1.2882 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0174 2.5154 0.4892 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6114 1.9850 -1.1050 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7573 1.0174 -0.5614 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9828 1.8795 -1.3375 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6660 -1.6515 -0.7944 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0604 -2.0585 0.7111 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9657 -1.5257 -1.1237 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1653 -2.7473 0.3665 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9899 -1.1961 -0.0703 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5317 -1.6986 -2.5046 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1786 -4.1363 -0.2057 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5293 -2.1316 0.5328 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5564 -2.4466 0.8255 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7589 -1.3475 1.3678 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3264 -0.2228 1.4687 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8284 2.9548 1.2555 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9340 -0.2106 1.5363 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4891 -0.7655 2.2705 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5773 3.4362 0.5993 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0115 2.6551 -1.7174 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9728 -1.9072 -1.5955 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1012 -2.5582 0.5753 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3687 -1.9697 -0.1585 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8431 2.1141 1.4459 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1880 -0.1196 -0.0622 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9341 -1.7073 -0.2924 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7183 -1.5148 0.9375 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2444 -2.5292 -2.5263 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0455 -0.7857 -2.8227 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7465 -1.9126 -3.2372 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4599 0.1142 -0.3915 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6623 -4.1395 -1.1878 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7221 -4.8182 0.4561 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1643 -4.5294 -0.3312 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2208 -2.8749 0.9470 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9200 -1.8207 -0.4419 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5763 -1.2799 1.2113 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8655 3.1618 -2.7551 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 20 1 0 0 0 0
2 12 1 0 0 0 0
2 42 1 0 0 0 0
3 16 1 0 0 0 0
3 43 1 0 0 0 0
4 13 2 0 0 0 0
5 22 1 0 0 0 0
5 50 1 0 0 0 0
6 23 1 0 0 0 0
6 57 1 0 0 0 0
7 11 2 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
8 12 2 0 0 0 0
8 14 1 0 0 0 0
8 16 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 20 2 0 0 0 0
10 17 2 0 0 0 0
10 21 1 0 0 0 0
11 18 1 0 0 0 0
14 24 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 17 1 0 0 0 0
15 19 1 0 0 0 0
15 22 2 0 0 0 0
16 18 2 0 0 0 0
17 34 1 0 0 0 0
18 35 1 0 0 0 0
19 25 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 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 23 1 0 0 0 0
24 26 2 0 0 0 0
24 40 1 0 0 0 0
25 27 2 0 0 0 0
25 41 1 0 0 0 0
26 28 1 0 0 0 0
26 29 1 0 0 0 0
27 30 1 0 0 0 0
27 31 1 0 0 0 0
28 44 1 0 0 0 0
28 45 1 0 0 0 0
28 46 1 0 0 0 0
29 47 1 0 0 0 0
29 48 1 0 0 0 0
29 49 1 0 0 0 0
30 51 1 0 0 0 0
30 52 1 0 0 0 0
30 53 1 0 0 0 0
31 54 1 0 0 0 0
31 55 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-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-6-(3-methylbut-2-enyl)chromen-4-one
4.2 InChl
InChI=1S/C25H26O6/c1-13(2)5-7-15-9-16(10-20(27)23(15)28)18-12-31-21-11-19(26)17(8-6-14(3)4)24(29)22(21)25(18)30/h5-6,9-12,26-29H,7-8H2,1-4H3
4.3 InChlKey
QNLGNISMYMFVHP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=C(C(=CC(=C1)C2=COC3=C(C2=O)C(=C(C(=C3)O)CC=C(C)C)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
