3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 51 0 1 0 0 0 0 0999 V2000
-0.4764 2.6468 1.1190 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6185 1.7736 -1.4538 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8667 -1.0811 0.6169 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9820 -1.2186 -0.5167 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7488 -1.5395 -0.6349 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1973 -0.0208 -2.7886 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1946 -3.0144 -1.2587 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7311 1.9539 0.9821 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7352 1.0143 -0.2458 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5682 0.0251 -0.2283 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6953 0.6760 0.2656 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6654 1.9252 0.8950 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7904 3.0593 0.8212 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0270 1.2118 2.2975 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9437 0.0510 0.1083 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8521 2.5330 1.3229 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1314 0.6400 0.5405 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0803 1.8930 1.1492 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9971 -1.7861 0.2991 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1891 -2.9203 1.2906 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6249 1.0451 -2.6061 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3867 -0.0653 0.3415 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1687 -1.9145 -0.7181 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4034 -1.2625 -0.2486 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6763 -3.2034 1.4667 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4451 -4.1719 0.8322 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8114 1.7502 -3.6488 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7319 0.5715 -0.2656 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3402 -0.3859 -1.2167 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5729 3.6954 -0.0441 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7949 2.6402 0.7028 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7943 3.7273 1.6907 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2311 0.5120 2.5687 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0894 1.9189 3.1334 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9723 0.6619 2.2433 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8251 3.5091 1.8014 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9867 2.3837 1.4949 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7958 -2.5949 2.2617 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3080 0.3965 0.6794 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3376 -1.7923 -0.3993 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8382 -3.9672 2.2345 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1321 -3.5584 0.5356 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2119 -2.2978 1.7725 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5656 -4.9860 1.5541 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3743 -3.9676 0.7244 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8121 -4.5170 -0.1408 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2216 1.8506 -3.3063 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2456 2.7311 -3.8575 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8167 1.1626 -4.5713 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 12 1 0 0 0 0
2 9 1 0 0 0 0
2 21 1 0 0 0 0
3 10 1 0 0 0 0
3 19 1 0 0 0 0
4 15 1 0 0 0 0
4 23 1 0 0 0 0
5 19 2 0 0 0 0
6 21 2 0 0 0 0
7 23 2 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
9 10 1 0 0 0 0
9 28 1 0 0 0 0
10 11 1 0 0 0 0
10 29 1 0 0 0 0
11 12 2 0 0 0 0
11 15 1 0 0 0 0
12 16 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 17 2 0 0 0 0
16 18 2 0 0 0 0
16 36 1 0 0 0 0
17 18 1 0 0 0 0
17 22 1 0 0 0 0
18 37 1 0 0 0 0
19 20 1 0 0 0 0
20 25 1 0 0 0 0
20 26 1 0 0 0 0
20 38 1 0 0 0 0
21 27 1 0 0 0 0
22 24 2 0 0 0 0
22 39 1 0 0 0 0
23 24 1 0 0 0 0
24 40 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(9-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl) 2-methylpropanoate
4.2 InChl
InChI=1S/C20H22O7/c1-10(2)19(23)26-17-15-13(27-20(4,5)18(17)24-11(3)21)8-6-12-7-9-14(22)25-16(12)15/h6-10,17-18H,1-5H3
4.3 InChlKey
BUTUNJHEBGRWGK-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)C(=O)OC1C(C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)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
