3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 35 0 0 0 0 0 0 0999 V2000
-2.4185 -0.1486 -0.1307 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2264 1.2680 0.0975 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6192 -2.7070 -0.3461 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4336 1.8725 0.2006 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9040 1.2058 -0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1095 0.6264 -0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0715 -0.3800 -0.1234 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8472 2.2759 0.0981 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8101 1.2443 1.2116 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7422 1.4633 -1.2824 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5391 2.0117 0.1055 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2432 0.2558 -0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6842 -1.7201 -0.2367 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6424 -1.0766 -0.1278 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6675 -2.0683 -0.2393 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0606 -1.3961 -0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9724 -0.4273 -0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5889 0.9898 0.1015 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0893 -3.2895 0.8671 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1727 3.3098 0.1841 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2891 2.2212 1.3404 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5951 0.4819 1.1445 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2394 1.0183 2.1205 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1223 1.3967 -2.1847 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2180 2.4500 -1.2645 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5262 0.7048 -1.3915 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1897 2.8077 0.1953 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9522 -3.1143 -0.3290 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3654 -2.4331 -0.2133 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0313 -0.6613 -0.0165 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2673 -3.7740 1.4035 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5583 -2.5324 1.5035 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8373 -4.0467 0.6164 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 12 1 0 0 0 0
2 18 1 0 0 0 0
3 13 1 0 0 0 0
3 19 1 0 0 0 0
4 18 2 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 12 2 0 0 0 0
7 13 2 0 0 0 0
8 11 2 0 0 0 0
8 20 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 27 1 0 0 0 0
12 14 1 0 0 0 0
13 15 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 28 1 0 0 0 0
16 17 2 0 0 0 0
16 29 1 0 0 0 0
17 18 1 0 0 0 0
17 30 1 0 0 0 0
19 31 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-methoxy-8,8-dimethylpyrano[2,3-f]chromen-2-one
4.2 InChl
InChI=1S/C15H14O4/c1-15(2)7-6-10-13-9(4-5-12(16)18-13)8-11(17-3)14(10)19-15/h4-8H,1-3H3
4.3 InChlKey
UOFNVZWWIXXTMZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(C=CC2=C3C(=CC(=C2O1)OC)C=CC(=O)O3)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
