3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 53 0 0 0 0 0 0 0999 V2000
0.6055 0.6883 -0.2718 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0799 2.8101 -0.2609 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9897 -2.7255 -0.4054 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2152 -2.2635 -0.6891 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8132 2.4352 -0.4601 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7544 -3.1397 -0.5851 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8712 1.1473 0.1555 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3477 -2.3599 1.6460 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9403 2.2684 1.8715 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2679 -0.8405 -0.4812 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7395 0.4439 -0.3734 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4758 -0.3904 -0.2695 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5900 1.5499 -0.3659 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3492 -1.9890 -0.4897 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6486 -1.0294 -0.5818 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0961 -1.6767 -0.3776 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8894 0.0122 -0.1589 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9690 1.3655 -0.4661 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4971 0.0783 -0.5737 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4876 0.1232 1.0974 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6321 0.2834 -1.3089 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8251 0.5044 1.2032 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9697 0.6644 -1.2031 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5663 0.7751 0.0529 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7553 3.4799 -1.4768 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2499 -3.1997 0.9019 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5364 -2.8554 0.5430 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2507 2.8118 0.8197 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1519 -4.2047 0.3186 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1707 3.9923 0.7197 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4186 1.2408 1.4699 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5729 -0.0601 -0.6531 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9203 -0.0736 2.0040 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1808 0.2023 -2.2948 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2250 0.5729 2.2092 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5419 0.8742 -2.1027 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3574 4.4675 -1.2279 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6487 3.6091 -2.0958 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0082 2.9253 -2.0313 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7176 -2.4463 1.5387 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3345 -3.5692 1.3779 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9444 -4.0416 0.8221 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0692 -4.0991 -0.2659 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4020 -4.6544 1.2837 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4394 -4.8542 -0.1957 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6415 4.8349 0.2678 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4988 4.2827 1.7217 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0494 3.7262 0.1271 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4643 1.5476 1.3634 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4204 0.2690 1.9751 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9168 2.0149 2.0605 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 13 1 0 0 0 0
2 25 1 0 0 0 0
3 16 1 0 0 0 0
3 26 1 0 0 0 0
4 15 1 0 0 0 0
4 27 1 0 0 0 0
5 18 1 0 0 0 0
5 28 1 0 0 0 0
6 14 2 0 0 0 0
7 24 1 0 0 0 0
7 31 1 0 0 0 0
8 27 2 0 0 0 0
9 28 2 0 0 0 0
10 11 2 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
11 13 1 0 0 0 0
12 16 2 0 0 0 0
12 17 1 0 0 0 0
13 18 2 0 0 0 0
14 16 1 0 0 0 0
15 19 2 0 0 0 0
17 20 2 0 0 0 0
17 21 1 0 0 0 0
18 19 1 0 0 0 0
19 32 1 0 0 0 0
20 22 1 0 0 0 0
20 33 1 0 0 0 0
21 23 2 0 0 0 0
21 34 1 0 0 0 0
22 24 2 0 0 0 0
22 35 1 0 0 0 0
23 24 1 0 0 0 0
23 36 1 0 0 0 0
25 37 1 0 0 0 0
25 38 1 0 0 0 0
25 39 1 0 0 0 0
26 40 1 0 0 0 0
26 41 1 0 0 0 0
26 42 1 0 0 0 0
27 29 1 0 0 0 0
28 30 1 0 0 0 0
29 43 1 0 0 0 0
29 44 1 0 0 0 0
29 45 1 0 0 0 0
30 46 1 0 0 0 0
30 47 1 0 0 0 0
30 48 1 0 0 0 0
31 49 1 0 0 0 0
31 50 1 0 0 0 0
31 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[7-acetyloxy-3,8-dimethoxy-2-(4-methoxyphenyl)-4-oxochromen-5-yl] acetate
4.2 InChl
InChI=1S/C22H20O9/c1-11(23)29-15-10-16(30-12(2)24)20(27-4)21-17(15)18(25)22(28-5)19(31-21)13-6-8-14(26-3)9-7-13/h6-10H,1-5H3
4.3 InChlKey
PKVJLPXCFDHGEY-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)OC1=CC(=C(C2=C1C(=O)C(=C(O2)C3=CC=C(C=C3)OC)OC)OC)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
