3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 34 0 1 0 0 0 0 0999 V2000
0.0082 -0.6743 -0.1599 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5251 3.1354 -0.0388 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4880 -0.0389 0.1296 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3485 -2.5656 -0.0439 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2601 -0.7958 -0.2337 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7598 0.4038 0.3972 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4060 1.7311 -0.2708 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2297 0.0823 0.2278 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9373 0.8109 -0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0641 2.0011 -0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3604 -0.4607 -0.0859 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3249 0.9533 0.0574 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1766 -1.5923 -0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0381 -0.0942 1.3507 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7756 -0.0356 -1.0503 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1349 -0.1829 0.0553 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5627 -1.4524 -0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3926 -0.3886 1.1953 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1301 -0.3302 -1.2056 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9386 -0.5066 -0.0828 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5283 0.4574 1.4713 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9780 2.5496 0.1806 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5895 1.7236 -1.3511 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7778 1.9401 0.1089 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7270 -2.5802 -0.1740 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6278 -0.0054 2.3530 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1604 0.0868 -1.9374 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0175 -0.5253 2.0737 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5429 -0.4224 -2.2066 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7043 0.9079 0.1828 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7817 -3.3533 -0.1088 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4664 -0.8401 -1.1832 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 11 1 0 0 0 0
2 10 2 0 0 0 0
3 16 1 0 0 0 0
3 30 1 0 0 0 0
4 17 1 0 0 0 0
4 31 1 0 0 0 0
5 20 1 0 0 0 0
5 32 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 21 1 0 0 0 0
7 10 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 14 2 0 0 0 0
8 15 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 2 0 0 0 0
11 13 2 0 0 0 0
12 16 1 0 0 0 0
12 24 1 0 0 0 0
13 17 1 0 0 0 0
13 25 1 0 0 0 0
14 18 1 0 0 0 0
14 26 1 0 0 0 0
15 19 2 0 0 0 0
15 27 1 0 0 0 0
16 17 2 0 0 0 0
18 20 2 0 0 0 0
18 28 1 0 0 0 0
19 20 1 0 0 0 0
19 29 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)14-6-11(17)10-5-12(18)13(19)7-15(10)20-14/h1-5,7,14,16,18-19H,6H2
4.3 InChlKey
UABMFOBSIHSWFQ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1C(OC2=CC(=C(C=C2C1=O)O)O)C3=CC=C(C=C3)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
