3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 32 0 0 0 0 0 0 0999 V2000
-2.4599 -0.9271 0.0030 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9834 -2.5285 0.0029 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8788 -0.8337 -0.0061 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9844 1.5877 0.0211 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4363 0.1368 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8834 1.5427 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1304 -0.6125 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6452 0.6969 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2989 -0.0701 -1.2485 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2955 -0.0643 1.2558 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5762 1.8119 -0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7369 0.9202 -0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2410 -1.6903 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6232 -0.1579 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1344 -1.4624 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0562 0.1028 -0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5697 1.5476 -0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5884 2.3705 -0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7243 -1.0804 -1.2670 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1219 0.6509 -1.3044 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6951 0.0259 -2.1591 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1184 0.6569 1.3106 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7210 -1.0745 1.2800 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6894 0.0358 2.1643 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2070 2.8304 -0.0074 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0878 1.9483 -0.0091 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6284 -2.7066 0.0052 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2117 2.0638 0.8861 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2334 2.0654 -0.9116 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4628 -3.3500 0.0057 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3042 1.1931 -0.8081 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 7 1 0 0 0 0
2 15 1 0 0 0 0
2 30 1 0 0 0 0
3 16 2 0 0 0 0
4 17 1 0 0 0 0
4 31 1 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
6 11 2 0 0 0 0
6 18 1 0 0 0 0
7 8 1 0 0 0 0
7 13 2 0 0 0 0
8 11 1 0 0 0 0
8 12 2 0 0 0 0
9 19 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
11 25 1 0 0 0 0
12 14 1 0 0 0 0
12 26 1 0 0 0 0
13 15 1 0 0 0 0
13 27 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
16 17 1 0 0 0 0
17 28 1 0 0 0 0
17 29 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-hydroxy-1-(7-hydroxy-2,2-dimethylchromen-6-yl)ethanone
4.2 InChl
InChI=1S/C13H14O4/c1-13(2)4-3-8-5-9(11(16)7-14)10(15)6-12(8)17-13/h3-6,14-15H,7H2,1-2H3
4.3 InChlKey
NJXVOIXWGADHKP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(C=CC2=CC(=C(C=C2O1)O)C(=O)CO)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
