3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 33 0 0 0 0 0 0 0999 V2000
-2.6104 1.0191 -0.1871 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5135 -0.6977 0.2409 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9272 3.2466 0.2545 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1922 -3.0703 1.1067 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6262 3.0269 0.0368 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1478 -0.2865 -0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3906 -1.0735 -0.1695 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2154 1.1114 0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1221 -0.8864 0.0394 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5500 -0.3929 -0.2532 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2808 -0.1171 0.1768 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9474 1.8846 0.1816 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3916 -2.5796 -0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1933 1.2677 0.2492 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5148 1.8103 -0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3673 -2.3626 -0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9109 -1.0014 -0.4253 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1982 -0.8985 -0.9931 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7374 -3.0319 -0.9430 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3720 -2.9596 -0.5097 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0942 1.8666 0.3566 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1318 -2.7531 -1.0328 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9307 -2.9099 0.7884 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4225 -2.6345 0.0742 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1095 -1.7555 0.3428 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0100 -1.4528 -1.4175 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6936 -0.2404 -0.3318 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0210 3.5842 0.2041 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2608 -4.0395 1.0659 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0732 -1.5256 -0.8014 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5623 -1.4006 -1.7294 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5382 0.0623 -1.3921 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 15 1 0 0 0 0
2 11 1 0 0 0 0
2 18 1 0 0 0 0
3 12 1 0 0 0 0
3 28 1 0 0 0 0
4 13 1 0 0 0 0
4 29 1 0 0 0 0
5 15 2 0 0 0 0
6 7 1 0 0 0 0
6 8 2 0 0 0 0
6 9 1 0 0 0 0
7 10 2 0 0 0 0
7 13 1 0 0 0 0
8 12 1 0 0 0 0
8 15 1 0 0 0 0
9 11 2 0 0 0 0
9 16 1 0 0 0 0
10 17 1 0 0 0 0
11 14 1 0 0 0 0
12 14 2 0 0 0 0
13 19 1 0 0 0 0
13 20 1 0 0 0 0
14 21 1 0 0 0 0
16 22 1 0 0 0 0
16 23 1 0 0 0 0
16 24 1 0 0 0 0
17 25 1 0 0 0 0
17 26 1 0 0 0 0
17 27 1 0 0 0 0
18 30 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8-hydroxy-4-(hydroxymethyl)-6-methoxy-3,5-dimethylisochromen-1-one
4.2 InChl
InChI=1S/C13H14O5/c1-6-10(17-3)4-9(15)12-11(6)8(5-14)7(2)18-13(12)16/h4,14-15H,5H2,1-3H3
4.3 InChlKey
VORMEMMSJCTQPN-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=C(C2=C1C(=C(OC2=O)C)CO)O)OC
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
