3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 51 0 0 0 0 0 0 0999 V2000
0.6363 0.0050 -2.4243 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9511 2.0241 0.8615 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7659 -2.7612 0.8074 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1714 -1.9953 1.0080 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0596 -0.4228 1.5348 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1420 0.4981 1.7603 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8979 -0.0594 -1.2789 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1857 0.0095 -0.4529 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6518 -0.0871 -0.3944 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4256 0.1035 -1.3434 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9372 -0.1645 -0.4094 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6386 -0.0979 -1.1972 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1699 -0.2019 -1.3153 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6829 0.2054 -0.5173 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4745 -0.2604 -0.5552 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3590 -0.9518 -0.1306 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1693 1.4567 -0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1234 0.9194 -0.1909 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0297 -1.4948 -0.2179 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3275 0.8648 0.5109 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5215 -0.8576 0.6345 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2339 -1.5493 0.4840 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3319 1.5508 0.6260 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8827 -0.3696 0.8485 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0081 0.3937 1.0128 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3166 3.2426 0.4779 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9166 -0.9506 -1.9185 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8509 0.8079 -1.9494 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2528 -0.8764 0.1915 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1418 0.8802 0.2139 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6330 0.7962 0.2535 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6650 -0.9825 0.2368 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3519 0.9749 -2.0065 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4863 -0.7720 -2.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9779 0.7117 0.2477 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9057 -1.0620 0.2188 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1089 -1.0648 -1.9920 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1775 0.6765 -1.9745 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9771 -1.9266 -0.4245 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6502 2.3652 -0.4326 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6421 1.8481 -0.4785 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5214 -2.4133 -0.5013 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6996 2.5320 0.9143 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1809 -3.4634 0.4747 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6910 -2.7648 0.6571 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2889 -1.3573 1.6791 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3264 1.4386 1.9261 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9491 4.0615 0.8365 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3413 3.3601 0.9624 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2571 3.3418 -0.6113 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 20 1 0 0 0 0
2 26 1 0 0 0 0
3 22 1 0 0 0 0
3 44 1 0 0 0 0
4 21 1 0 0 0 0
4 45 1 0 0 0 0
5 24 1 0 0 0 0
5 46 1 0 0 0 0
6 25 1 0 0 0 0
6 47 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 10 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 12 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 14 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
13 15 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
15 18 1 0 0 0 0
15 19 2 0 0 0 0
16 21 1 0 0 0 0
16 39 1 0 0 0 0
17 23 2 0 0 0 0
17 40 1 0 0 0 0
18 20 2 0 0 0 0
18 41 1 0 0 0 0
19 22 1 0 0 0 0
19 42 1 0 0 0 0
20 24 1 0 0 0 0
21 25 2 0 0 0 0
22 24 2 0 0 0 0
23 25 1 0 0 0 0
23 43 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(3,4-dihydroxy-5-methoxyphenyl)-7-(3,4-dihydroxyphenyl)heptan-3-one
4.2 InChl
InChI=1S/C20H24O6/c1-26-19-12-14(11-18(24)20(19)25)6-8-15(21)5-3-2-4-13-7-9-16(22)17(23)10-13/h7,9-12,22-25H,2-6,8H2,1H3
4.3 InChlKey
VROIYIJLFIRSJU-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1O)O)CCC(=O)CCCCC2=CC(=C(C=C2)O)O
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
