3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 47 0 1 0 0 0 0 0999 V2000
1.3674 1.7162 -0.8688 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2377 -1.6613 0.5689 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4462 -1.2335 -0.9773 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4459 2.5425 1.2920 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5124 2.3101 -2.0731 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3720 -3.0336 -2.0484 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1545 -2.2179 1.7319 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7839 0.4325 -0.5884 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8337 -0.4206 0.1716 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4927 0.6546 0.1536 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5892 -0.1802 -0.0511 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6038 1.7043 1.0627 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0926 -0.7133 -0.6213 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7899 0.0075 0.6286 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8006 1.9079 1.7538 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8927 1.0620 1.5384 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9515 -1.4046 -1.9490 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8931 -0.9008 0.3663 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3014 -0.3636 -0.1526 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6002 2.5489 -1.6234 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7495 -1.8962 -0.5121 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4881 -2.1158 -1.2438 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0177 -2.4606 1.3498 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2438 3.5896 2.2388 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3307 3.8405 -1.8332 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2691 -3.7146 1.6861 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5706 -0.0418 -1.5547 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0959 0.1286 1.0882 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9576 2.7031 2.4745 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8158 1.2368 2.0857 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3641 -2.3225 -1.8456 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9233 -1.6858 -2.3691 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4573 -0.7523 -2.6751 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8298 -0.7577 0.8934 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4165 0.1427 0.8001 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2062 -0.5692 -0.7148 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5684 -2.5784 -0.7131 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5313 4.2892 1.9078 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0517 3.1956 3.2426 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1789 4.1567 2.2945 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7155 4.5096 -2.4417 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5200 4.3222 -0.8707 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2689 3.6541 -2.3618 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8948 -4.3527 2.3166 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3585 -3.4659 2.2370 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0281 -4.2589 0.7694 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 20 1 0 0 0 0
2 9 1 0 0 0 0
2 23 1 0 0 0 0
3 11 1 0 0 0 0
3 22 1 0 0 0 0
4 12 1 0 0 0 0
4 24 1 0 0 0 0
5 20 2 0 0 0 0
6 22 2 0 0 0 0
7 23 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 27 1 0 0 0 0
9 13 1 0 0 0 0
9 28 1 0 0 0 0
10 11 1 0 0 0 0
10 12 2 0 0 0 0
11 14 2 0 0 0 0
12 15 1 0 0 0 0
13 17 1 0 0 0 0
13 19 2 0 0 0 0
14 16 1 0 0 0 0
14 18 1 0 0 0 0
15 16 2 0 0 0 0
15 29 1 0 0 0 0
16 30 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
18 21 2 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
20 25 1 0 0 0 0
21 22 1 0 0 0 0
21 37 1 0 0 0 0
23 26 1 0 0 0 0
24 38 1 0 0 0 0
24 39 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
4. 国际命名与标识
4.1 IUPAC Name
[2-acetyloxy-1-(7-methoxy-2-oxochromen-8-yl)-3-methylbut-3-enyl] acetate
4.2 InChl
InChI=1S/C19H20O7/c1-10(2)17(24-11(3)20)19(25-12(4)21)16-14(23-5)8-6-13-7-9-15(22)26-18(13)16/h6-9,17,19H,1H2,2-5H3
4.3 InChlKey
UXEHZTFFWWQEAU-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=C)C(C(C1=C(C=CC2=C1OC(=O)C=C2)OC)OC(=O)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
