3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 0 0 0 0 0 0999 V2000
1.2313 -0.0152 -0.7580 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1053 -2.0834 0.7279 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8203 -2.0673 0.3032 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6139 2.5697 -0.8503 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0850 0.2527 -0.4884 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3656 0.5229 1.7145 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0025 0.8308 2.8121 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4279 -0.6006 -2.8996 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9751 0.2410 0.1549 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4846 0.2649 0.3764 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7197 -0.9285 0.3379 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2694 0.2670 0.5329 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5994 -0.0123 -0.6571 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6223 1.4139 -0.2452 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0980 -0.9248 0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0005 1.4177 -0.4603 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7382 0.2484 -0.2761 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0128 0.5553 1.5760 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4808 0.5736 1.7361 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6654 0.2564 0.5770 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3238 -0.3043 -1.8129 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7183 -0.3162 -1.7731 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3874 -0.0364 -0.5806 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2107 -3.1994 -0.1519 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3518 -2.2977 1.6059 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0951 3.4291 0.1813 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5333 -0.0573 -1.8058 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0556 2.3311 -0.3931 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4044 0.7782 2.4453 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8051 -0.5225 -2.7430 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4744 -0.0451 -0.5483 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3828 -2.8971 -1.1909 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0053 -3.8701 0.1865 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2658 -3.7494 -0.1112 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0519 -1.5030 1.8821 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5475 -2.3627 2.3453 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8909 -3.2488 1.5921 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7620 0.7085 2.4501 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2679 3.7741 0.8097 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8433 2.9155 0.7932 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5641 4.2983 -0.2880 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2205 -1.0664 -2.0922 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1495 0.6728 -2.5252 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6258 -0.0150 -1.8145 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3774 -0.5647 -2.6918 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 13 1 0 0 0 0
2 11 1 0 0 0 0
2 24 1 0 0 0 0
3 15 1 0 0 0 0
3 25 1 0 0 0 0
4 16 1 0 0 0 0
4 26 1 0 0 0 0
5 17 1 0 0 0 0
5 27 1 0 0 0 0
6 20 1 0 0 0 0
6 38 1 0 0 0 0
7 19 2 0 0 0 0
8 22 1 0 0 0 0
8 45 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 14 2 0 0 0 0
10 18 2 0 0 0 0
11 15 2 0 0 0 0
12 13 1 0 0 0 0
12 19 1 0 0 0 0
12 20 2 0 0 0 0
13 21 2 0 0 0 0
14 16 1 0 0 0 0
14 28 1 0 0 0 0
15 17 1 0 0 0 0
16 17 2 0 0 0 0
18 19 1 0 0 0 0
18 29 1 0 0 0 0
20 23 1 0 0 0 0
21 22 1 0 0 0 0
21 30 1 0 0 0 0
22 23 2 0 0 0 0
23 31 1 0 0 0 0
24 32 1 0 0 0 0
24 33 1 0 0 0 0
24 34 1 0 0 0 0
25 35 1 0 0 0 0
25 36 1 0 0 0 0
25 37 1 0 0 0 0
26 39 1 0 0 0 0
26 40 1 0 0 0 0
26 41 1 0 0 0 0
27 42 1 0 0 0 0
27 43 1 0 0 0 0
27 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,7-dihydroxy-2-(2,3,4,5-tetramethoxyphenyl)chromen-4-one
4.2 InChl
InChI=1S/C19H18O8/c1-23-15-7-10(17(24-2)19(26-4)18(15)25-3)13-8-12(22)16-11(21)5-9(20)6-14(16)27-13/h5-8,20-21H,1-4H3
4.3 InChlKey
ZYVBPTWKKGRSOZ-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C(=C(C(=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O)OC)OC)OC
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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 泰国栀子 |
Thailand Gardenia |
Gardenia thailandica |
7. 相关靶点
8. 相关疾病
