3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 36 0 0 0 0 0 0 0999 V2000
-2.4941 -1.4030 -0.0819 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2084 -1.3067 -0.2212 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2259 2.8488 0.1488 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3813 2.7535 0.0595 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6243 -2.4185 0.7824 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7907 -0.7746 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3979 0.7693 0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3713 -0.6242 -0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7899 0.7321 0.1137 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5618 -1.1938 -1.2471 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4686 -1.3657 1.2520 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6723 1.4614 0.1273 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0216 0.8041 -0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1949 1.4869 0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0449 -0.5848 -0.1339 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1515 -1.3013 -0.1475 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2981 1.5360 -0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4119 -0.6202 -0.2087 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5195 0.7134 -0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6089 -1.5126 -0.3066 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7485 1.2412 0.1805 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7170 2.5409 0.2032 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5929 -0.8236 -1.2396 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0678 -0.8180 -2.1513 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5889 -2.2857 -1.3428 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9071 -1.1145 2.1600 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4955 -1.0031 1.3717 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4941 -2.4605 1.1993 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1351 -2.3859 -0.2250 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4774 1.2204 -0.1104 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6687 3.2203 0.1479 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5447 -0.9438 -0.2943 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5696 -2.0862 -1.2387 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4039 -2.9888 0.6703 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 8 1 0 0 0 0
2 15 1 0 0 0 0
2 18 1 0 0 0 0
3 14 1 0 0 0 0
3 31 1 0 0 0 0
4 17 2 0 0 0 0
5 20 1 0 0 0 0
5 34 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
7 8 2 0 0 0 0
7 12 1 0 0 0 0
7 14 1 0 0 0 0
8 16 1 0 0 0 0
9 12 2 0 0 0 0
9 21 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 22 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
13 17 1 0 0 0 0
15 16 2 0 0 0 0
16 29 1 0 0 0 0
17 19 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 30 1 0 0 0 0
20 32 1 0 0 0 0
20 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-hydroxy-8-(hydroxymethyl)-2,2-dimethylpyrano[3,2-g]chromen-6-one
4.2 InChl
InChI=1S/C15H14O5/c1-15(2)4-3-9-11(20-15)6-12-13(14(9)18)10(17)5-8(7-16)19-12/h3-6,16,18H,7H2,1-2H3
4.3 InChlKey
MJSXHUBIQAPDNC-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(C=CC2=C(O1)C=C3C(=C2O)C(=O)C=C(O3)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
