3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 1 0 0 0 0 0999 V2000
0.7645 1.5128 0.5110 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0072 0.1221 -0.1770 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4485 -1.0385 2.3110 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5479 -2.2394 -1.4358 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7032 -0.0144 2.5830 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2452 -0.0081 -3.2023 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0234 -2.1903 -0.2303 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1409 -1.0114 -0.0897 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4589 -1.0118 1.2822 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1032 -0.9424 -1.2206 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5830 0.2327 1.4833 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9856 0.0305 -0.9389 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7604 0.5802 0.2689 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1094 0.4406 -2.0694 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0649 1.9010 -0.5249 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0501 1.4256 -1.7712 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1037 2.9004 -0.1301 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9947 2.4246 1.0210 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8028 1.1942 0.6876 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0737 1.3245 0.1274 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2783 -0.0735 0.9394 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8199 0.1872 -0.1807 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0246 -1.2109 0.6313 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2954 -1.0805 0.0713 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4265 -3.4549 0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7675 -1.9060 -0.1852 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8561 -1.9212 1.4008 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6150 -0.6459 -2.1447 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1982 1.0955 1.7640 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6041 1.7345 -2.5778 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7322 3.1653 -0.9903 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5975 3.8242 0.1769 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4609 0.0782 -1.0359 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9920 -1.8330 2.1732 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9608 -2.1882 -2.2095 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1095 -0.7445 2.3367 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3946 2.2344 1.9207 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6787 3.2369 1.3000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4921 2.3067 -0.0756 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2953 -0.1923 1.3861 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8090 0.2949 -0.6176 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5577 -2.1641 0.8549 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1431 -4.2256 -0.2489 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5184 -3.6131 -0.5380 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2510 -3.5852 1.1268 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 15 1 0 0 0 0
2 8 1 0 0 0 0
2 33 1 0 0 0 0
3 9 1 0 0 0 0
3 34 1 0 0 0 0
4 10 1 0 0 0 0
4 35 1 0 0 0 0
5 11 1 0 0 0 0
5 36 1 0 0 0 0
6 14 2 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 26 1 0 0 0 0
9 11 1 0 0 0 0
9 27 1 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
11 13 1 0 0 0 0
11 29 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
14 16 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 30 1 0 0 0 0
17 18 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
18 19 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
20 39 1 0 0 0 0
21 23 2 0 0 0 0
21 40 1 0 0 0 0
22 24 2 0 0 0 0
22 41 1 0 0 0 0
23 24 1 0 0 0 0
23 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5S,6R,7R,8S)-5,6,7,8-tetrahydroxy-2-[2-(4-methoxyphenyl)ethyl]-5,6,7,8-tetrahydrochromen-4-one
4.2 InChl
InChI=1S/C18H20O7/c1-24-10-5-2-9(3-6-10)4-7-11-8-12(19)13-14(20)15(21)16(22)17(23)18(13)25-11/h2-3,5-6,8,14-17,20-23H,4,7H2,1H3/t14-,15+,16+,17-/m0/s1
4.3 InChlKey
NRDKOXSXHXTKHR-HZMVEIRTSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)CCC2=CC(=O)C3=C(O2)C(C(C(C3O)O)O)O
4.5 lsomeric SMILES
COC1=CC=C(C=C1)CCC2=CC(=O)C3=C(O2)[C@H]([C@@H]([C@@H]([C@H]3O)O)O)O
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
