3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 32 0 1 0 0 0 0 0999 V2000
0.7661 0.8147 -0.5048 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5055 1.6415 0.9293 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6273 -2.9592 0.1407 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5504 2.7240 0.0127 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0303 0.0419 -0.8027 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5988 -0.2927 -0.5249 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8060 0.3199 0.4845 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1229 -0.6374 -0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5699 0.6216 -0.2588 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4912 -0.7743 0.2165 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1863 -1.5520 -0.3181 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2406 -1.8144 -0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3852 1.7538 -0.2453 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3078 0.2193 0.2485 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3040 0.3599 0.2293 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7525 1.6211 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1568 -2.0877 0.4716 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0787 0.9053 -1.4785 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4902 -0.7988 -1.3387 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5194 -0.3795 1.2788 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8662 -2.3958 -0.3393 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9583 2.7373 -0.4245 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5936 -0.7843 -0.0806 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8568 0.4518 1.1674 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6352 0.9442 -0.5050 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3713 0.2702 0.4184 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7522 -2.5610 1.3720 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2341 -1.9731 0.6405 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0491 -2.7530 -0.3911 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9980 1.7926 1.7541 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4653 2.4500 0.1963 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 9 1 0 0 0 0
2 7 1 0 0 0 0
2 30 1 0 0 0 0
3 12 2 0 0 0 0
4 16 1 0 0 0 0
4 31 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
6 11 2 0 0 0 0
7 14 1 0 0 0 0
7 20 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
9 13 1 0 0 0 0
10 15 2 0 0 0 0
10 17 1 0 0 0 0
11 12 1 0 0 0 0
11 21 1 0 0 0 0
13 16 2 0 0 0 0
13 22 1 0 0 0 0
14 23 1 0 0 0 0
14 24 1 0 0 0 0
14 25 1 0 0 0 0
15 16 1 0 0 0 0
15 26 1 0 0 0 0
17 27 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
7-hydroxy-2-(2-hydroxypropyl)-5-methylchromen-4-one
4.2 InChl
InChI=1S/C13H14O4/c1-7-3-9(15)5-12-13(7)11(16)6-10(17-12)4-8(2)14/h3,5-6,8,14-15H,4H2,1-2H3
4.3 InChlKey
ZYCNQWOKCMJKEZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=CC2=C1C(=O)C=C(O2)CC(C)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
