3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 1 0 0 0 0 0999 V2000
-1.1475 2.0138 0.0987 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0211 0.7221 -1.8165 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3619 2.4731 0.0349 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5760 -2.4844 -0.7007 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0487 -3.3448 -0.5127 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4057 -1.1196 0.5139 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9256 0.6782 -0.3820 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9455 -0.3217 0.1391 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4931 0.2098 -0.0979 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9500 0.0027 0.9754 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0388 1.4254 1.4688 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6719 2.0913 1.4185 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7978 -1.1648 -0.0996 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7129 -1.7130 -0.3185 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5426 1.1219 0.0949 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2745 -2.1586 -0.3286 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9942 -0.9212 1.5346 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1074 -1.6126 0.1061 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8487 0.6748 0.3063 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1297 -0.6891 0.3137 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3078 1.1485 -2.2287 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5248 3.0882 -1.2399 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4030 -0.1201 0.7201 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7543 1.9676 0.8392 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4044 1.4580 2.5012 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7635 3.1501 1.6810 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9688 1.6365 2.1271 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0074 -0.8576 2.6281 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8326 -1.9718 1.2873 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9833 -0.6354 1.1623 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3416 -2.6741 0.1085 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6068 1.4386 0.4477 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2711 1.2865 -3.3142 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5932 2.1112 -1.7943 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0761 0.3944 -2.0359 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2094 4.1320 -1.1583 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9122 2.5984 -2.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5776 3.0653 -1.5384 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5229 0.5168 -0.1629 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2103 0.4602 1.6288 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3549 -0.6401 0.8697 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 12 1 0 0 0 0
2 7 1 0 0 0 0
2 21 1 0 0 0 0
3 15 1 0 0 0 0
3 22 1 0 0 0 0
4 14 2 0 0 0 0
5 16 2 0 0 0 0
6 20 1 0 0 0 0
6 23 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
8 10 2 0 0 0 0
8 14 1 0 0 0 0
9 13 2 0 0 0 0
9 15 1 0 0 0 0
10 11 1 0 0 0 0
10 17 1 0 0 0 0
11 12 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 16 1 0 0 0 0
13 18 1 0 0 0 0
14 16 1 0 0 0 0
15 19 2 0 0 0 0
17 28 1 0 0 0 0
17 29 1 0 0 0 0
17 30 1 0 0 0 0
18 20 2 0 0 0 0
18 31 1 0 0 0 0
19 20 1 0 0 0 0
19 32 1 0 0 0 0
21 33 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 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
4. 国际命名与标识
4.1 IUPAC Name
(10bS)-8,10,10b-trimethoxy-4-methyl-2,3-dihydrobenzo[h]chromene-5,6-dione
4.2 InChl
InChI=1S/C17H18O6/c1-9-5-6-23-17(22-4)13(9)16(19)15(18)11-7-10(20-2)8-12(21-3)14(11)17/h7-8H,5-6H2,1-4H3/t17-/m1/s1
4.3 InChlKey
VAGOQBYFFZTKCA-QGZVFWFLSA-N
4.4 Canonical SMILES
CC1=C2C(=O)C(=O)C3=C(C2(OCC1)OC)C(=CC(=C3)OC)OC
4.5 lsomeric SMILES
CC1=C2C(=O)C(=O)C3=C([C@@]2(OCC1)OC)C(=CC(=C3)OC)OC
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
