3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 52 0 1 0 0 0 0 0999 V2000
0.4289 -0.0191 -0.2642 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0660 3.5807 0.8267 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4530 2.5901 0.5088 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7336 -1.8753 -1.0509 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8884 -0.1476 2.7794 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3526 0.9122 -2.0384 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8265 -0.0604 0.1081 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2607 0.8561 0.6418 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0810 2.3176 0.3585 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7888 0.1544 -0.2431 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4074 1.3483 0.1391 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7483 0.6076 0.5087 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5687 2.5107 0.4966 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5660 -0.9278 -0.6578 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8006 1.4522 0.1405 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9176 -2.2041 -1.0917 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9574 -0.8256 -0.6587 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4881 0.1177 1.5851 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3785 0.8737 -0.7070 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5730 0.3599 -0.2559 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7482 0.6502 -0.8462 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3916 -3.0147 0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8578 -0.1059 1.4458 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4879 0.1604 0.2302 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1273 -3.4232 0.2857 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3299 -4.2327 1.4657 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9681 -3.0665 -0.6839 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5257 1.4108 -3.0883 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0723 0.5999 1.6569 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4290 2.9732 1.0734 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1827 2.6287 -0.6584 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1679 -1.9745 -1.8532 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6305 -2.8430 -1.6279 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7576 1.2353 -1.5186 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6575 0.4417 -0.2557 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1445 -3.3084 0.7967 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4347 -0.4876 2.2848 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8237 3.2546 0.8280 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6700 -1.6207 -0.9854 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5556 -0.4816 3.4032 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0691 -3.6745 2.0492 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7821 -5.1720 1.1318 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5037 -4.4802 2.1312 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2478 -3.9498 -1.2677 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8562 -2.7367 -0.1324 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7370 -2.2604 -1.3797 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1709 -0.3986 0.9524 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1710 1.5677 -3.9590 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7656 0.6800 -3.3852 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0932 2.3848 -2.8348 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 10 1 0 0 0 0
2 13 2 0 0 0 0
3 15 1 0 0 0 0
3 38 1 0 0 0 0
4 17 1 0 0 0 0
4 39 1 0 0 0 0
5 18 1 0 0 0 0
5 40 1 0 0 0 0
6 21 1 0 0 0 0
6 28 1 0 0 0 0
7 24 1 0 0 0 0
7 47 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 29 1 0 0 0 0
9 13 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 11 1 0 0 0 0
10 14 2 0 0 0 0
11 13 1 0 0 0 0
11 15 2 0 0 0 0
12 18 1 0 0 0 0
12 19 2 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
15 20 1 0 0 0 0
16 22 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
17 20 2 0 0 0 0
18 23 2 0 0 0 0
19 21 1 0 0 0 0
19 34 1 0 0 0 0
20 35 1 0 0 0 0
21 24 2 0 0 0 0
22 25 2 0 0 0 0
22 36 1 0 0 0 0
23 24 1 0 0 0 0
23 37 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
26 41 1 0 0 0 0
26 42 1 0 0 0 0
26 43 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
28 48 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(2,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C21H22O7/c1-10(2)4-5-11-13(22)8-16(25)20-17(26)9-18(28-21(11)20)12-6-19(27-3)15(24)7-14(12)23/h4,6-8,18,22-25H,5,9H2,1-3H3
4.3 InChlKey
IPQQRODECSTJDH-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=C2C(=C(C=C1O)O)C(=O)CC(O2)C3=CC(=C(C=C3O)O)OC)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
