3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 55 0 1 0 0 0 0 0999 V2000
-0.6194 -0.3790 -0.5279 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0750 3.3272 -0.0573 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7888 0.7614 -2.1616 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8100 -0.0024 2.5727 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4440 2.2726 -0.2939 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6277 -2.3926 -1.1521 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4120 -1.5250 -2.4930 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4403 -2.2793 2.1747 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5570 1.8347 2.0028 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7349 -2.7875 1.1527 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2736 0.6331 0.2532 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9321 2.0295 -0.2629 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7664 0.3838 0.2064 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3797 1.0117 -0.4023 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5605 2.2248 -0.2026 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7414 -0.2196 -0.5762 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4487 0.4607 -1.0079 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4593 0.0763 1.3774 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7729 1.0990 -0.4603 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4979 -1.3616 -0.8427 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8892 -1.2765 -0.9027 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5250 -0.0500 -0.7071 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8238 0.2304 -1.0511 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8344 -0.1541 1.3341 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5166 -0.0768 0.1199 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2961 -0.3597 -2.8484 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3219 -1.2834 2.8760 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8012 2.5448 1.0365 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0078 -3.0987 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5897 0.0748 -4.0981 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6270 -1.2655 4.2052 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5321 3.8523 1.1139 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8136 -4.3055 -0.3783 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9009 0.5406 1.2815 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4104 2.7897 0.3656 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2105 2.2133 -1.3032 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0053 -2.3189 -0.9944 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6098 0.0099 -0.7567 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3622 0.2896 -1.9932 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3811 -0.3932 2.2423 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5873 -0.2557 0.0863 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7412 0.7125 -3.8381 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2161 -0.8057 -4.6284 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2866 0.6065 -4.7504 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3343 -0.9803 4.9876 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2426 -2.2650 4.4272 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7864 -0.5680 4.1719 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4401 3.8039 0.5078 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8151 4.0489 2.1518 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8812 4.6596 0.7695 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2160 -4.9632 -1.0143 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0933 -4.8539 0.5257 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7247 -3.9933 -0.8946 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 16 1 0 0 0 0
2 15 2 0 0 0 0
3 17 1 0 0 0 0
3 26 1 0 0 0 0
4 18 1 0 0 0 0
4 27 1 0 0 0 0
5 19 1 0 0 0 0
5 28 1 0 0 0 0
6 21 1 0 0 0 0
6 29 1 0 0 0 0
7 26 2 0 0 0 0
8 27 2 0 0 0 0
9 28 2 0 0 0 0
10 29 2 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 34 1 0 0 0 0
12 15 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 17 2 0 0 0 0
13 18 1 0 0 0 0
14 15 1 0 0 0 0
14 16 2 0 0 0 0
14 19 1 0 0 0 0
16 20 1 0 0 0 0
17 23 1 0 0 0 0
18 24 2 0 0 0 0
19 22 2 0 0 0 0
20 21 2 0 0 0 0
20 37 1 0 0 0 0
21 22 1 0 0 0 0
22 38 1 0 0 0 0
23 25 2 0 0 0 0
23 39 1 0 0 0 0
24 25 1 0 0 0 0
24 40 1 0 0 0 0
25 41 1 0 0 0 0
26 30 1 0 0 0 0
27 31 1 0 0 0 0
28 32 1 0 0 0 0
29 33 1 0 0 0 0
30 42 1 0 0 0 0
30 43 1 0 0 0 0
30 44 1 0 0 0 0
31 45 1 0 0 0 0
31 46 1 0 0 0 0
31 47 1 0 0 0 0
32 48 1 0 0 0 0
32 49 1 0 0 0 0
32 50 1 0 0 0 0
33 51 1 0 0 0 0
33 52 1 0 0 0 0
33 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[3-acetyloxy-2-(5,7-diacetyloxy-4-oxo-2,3-dihydrochromen-2-yl)phenyl] acetate
4.2 InChl
InChI=1S/C23H20O10/c1-11(24)29-15-8-19(32-14(4)27)22-16(28)10-21(33-20(22)9-15)23-17(30-12(2)25)6-5-7-18(23)31-13(3)26/h5-9,21H,10H2,1-4H3
4.3 InChlKey
QAJSRSKXTOZULY-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)OC1=C(C(=CC=C1)OC(=O)C)C2CC(=O)C3=C(O2)C=C(C=C3OC(=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
