3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 1 0 0 0 0 0999 V2000
-0.5128 -2.8105 0.0892 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0137 0.4939 0.3578 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8247 -1.8846 1.6319 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3369 -0.0188 0.2098 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6770 0.4358 -1.2330 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2045 1.3064 0.2600 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8588 -3.0403 -0.2898 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7833 -1.9074 0.2002 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3162 -0.5464 -0.3203 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1753 -0.3967 -0.1689 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9877 -1.5272 0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2517 -4.3727 0.3701 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9207 -3.2246 -1.8157 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7775 0.8714 -0.2578 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3708 -1.3892 0.1474 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1617 1.0141 -0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9376 -0.1200 0.0742 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1884 0.8930 -0.2096 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8181 2.3082 -0.2076 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1441 2.3977 -0.0782 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8020 1.9788 0.6139 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9879 1.2089 0.1427 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1139 1.6912 2.0527 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9967 3.1532 -0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6678 3.4857 -1.4346 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8158 -2.0880 -0.1205 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5028 -0.4848 -1.4010 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6117 -5.1882 0.0129 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1126 -4.3375 1.4564 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2937 -4.6343 0.1588 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2878 -4.0631 -2.1294 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9440 -3.4204 -2.1525 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5413 -2.3505 -2.3541 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1582 1.7504 -0.4261 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9994 -2.2620 0.3016 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9164 -1.7783 1.9608 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2161 3.1955 -0.3697 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6413 3.3600 -0.1333 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6078 2.5410 2.5349 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7816 0.8272 2.1294 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1976 1.4738 2.6105 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4435 3.9660 0.5560 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5843 3.5246 -2.0310 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1995 4.4752 -1.4720 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9688 2.7910 -1.9061 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 11 1 0 0 0 0
2 9 1 0 0 0 0
2 18 1 0 0 0 0
3 8 1 0 0 0 0
3 36 1 0 0 0 0
4 17 1 0 0 0 0
4 22 1 0 0 0 0
5 18 2 0 0 0 0
6 22 2 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
8 9 1 0 0 0 0
8 26 1 0 0 0 0
9 10 1 0 0 0 0
9 27 1 0 0 0 0
10 11 2 0 0 0 0
10 14 1 0 0 0 0
11 15 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 16 2 0 0 0 0
14 34 1 0 0 0 0
15 17 2 0 0 0 0
15 35 1 0 0 0 0
16 17 1 0 0 0 0
16 19 1 0 0 0 0
18 21 1 0 0 0 0
19 20 2 0 0 0 0
19 37 1 0 0 0 0
20 22 1 0 0 0 0
20 38 1 0 0 0 0
21 23 1 0 0 0 0
21 24 2 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
24 25 1 0 0 0 0
24 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3R,4R)-3-hydroxy-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-4-yl] (Z)-2-methylbut-2-enoate
4.2 InChl
InChI=1S/C19H20O6/c1-5-10(2)18(22)24-16-12-8-11-6-7-15(20)23-13(11)9-14(12)25-19(3,4)17(16)21/h5-9,16-17,21H,1-4H3/b10-5-/t16-,17-/m1/s1
4.3 InChlKey
AESJNSAMTDSWJU-RQJZHBNNSA-N
4.4 Canonical SMILES
CC=C(C)C(=O)OC1C(C(OC2=C1C=C3C=CC(=O)OC3=C2)(C)C)O
4.5 lsomeric SMILES
C/C=C(/C)\C(=O)O[C@H]1[C@H](C(OC2=C1C=C3C=CC(=O)OC3=C2)(C)C)O
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
