3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 49 0 0 0 0 0 0 0999 V2000
-0.6476 0.6352 -0.2174 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7047 -1.9682 0.2897 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9160 2.5313 0.6841 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6972 -1.9707 -0.7504 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9073 2.6536 -0.7844 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6756 0.5282 -0.0655 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3091 -2.9983 0.5797 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6455 -0.7201 0.0499 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1329 -0.4755 0.0653 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0121 0.4927 -0.2158 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5855 -0.2124 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8206 -1.9026 0.3411 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0394 -0.8069 0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3581 -1.6967 0.3297 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4731 -1.2228 -0.3474 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0790 1.0480 0.3767 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7712 1.6289 -0.4968 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4512 1.2966 0.3442 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8452 -0.9744 -0.3799 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1639 1.5465 -0.5102 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7963 0.3313 -0.2438 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3343 0.2854 -0.0339 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0504 -2.2353 1.6475 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9466 3.5081 1.0586 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0078 -2.0751 -2.1385 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4075 0.2735 1.1312 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3256 2.4998 -0.7820 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2534 -2.5604 0.5629 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1232 -2.2090 -0.6425 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3579 1.8009 0.6765 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2811 2.5766 -0.7047 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8749 0.2094 -0.2425 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3781 -3.2759 1.7196 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8763 -1.5865 1.9555 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1961 -2.0888 2.3163 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4920 4.4284 1.2928 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4111 3.2178 1.9690 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2691 3.7441 0.2308 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4884 -1.1589 -2.4960 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1023 -2.2762 -2.7197 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7020 -2.9092 -2.2723 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4580 0.5156 0.9481 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0412 0.9027 1.9485 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3357 -0.7826 1.4095 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7568 3.4782 -1.0181 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6572 1.8081 -1.5639 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6986 2.2177 0.2085 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
2 13 1 0 0 0 0
2 23 1 0 0 0 0
3 18 1 0 0 0 0
3 24 1 0 0 0 0
4 19 1 0 0 0 0
4 25 1 0 0 0 0
5 20 1 0 0 0 0
5 27 1 0 0 0 0
6 22 1 0 0 0 0
6 26 1 0 0 0 0
7 12 2 0 0 0 0
8 10 2 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
9 11 1 0 0 0 0
9 14 2 0 0 0 0
10 17 1 0 0 0 0
11 15 2 0 0 0 0
11 16 1 0 0 0 0
12 14 1 0 0 0 0
13 21 2 0 0 0 0
14 28 1 0 0 0 0
15 19 1 0 0 0 0
15 29 1 0 0 0 0
16 18 2 0 0 0 0
16 30 1 0 0 0 0
17 20 2 0 0 0 0
17 31 1 0 0 0 0
18 22 1 0 0 0 0
19 22 2 0 0 0 0
20 21 1 0 0 0 0
21 32 1 0 0 0 0
23 33 1 0 0 0 0
23 34 1 0 0 0 0
23 35 1 0 0 0 0
24 36 1 0 0 0 0
24 37 1 0 0 0 0
24 38 1 0 0 0 0
25 39 1 0 0 0 0
25 40 1 0 0 0 0
25 41 1 0 0 0 0
26 42 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one
4.2 InChl
InChI=1S/C20H20O7/c1-22-12-8-15(23-2)19-13(21)10-14(27-16(19)9-12)11-6-17(24-3)20(26-5)18(7-11)25-4/h6-10H,1-5H3
4.3 InChlKey
GIKVSFNAEBQLGB-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC2=C(C(=C1)OC)C(=O)C=C(O2)C3=CC(=C(C(=C3)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 |
| 九里香根 |
Common Jasminorange Root |
Murraya paniculata [Syn. Chalcas paniculata] |
| 橘皮 |
Tangerine Pericarp |
Citrus reticulata |
| 龙须藤 |
Champion Bauhinia |
Bauhinia championii |
| 母丁香 |
Clove fruit |
Fructus Caryophylli |
| 栀子 |
fruit of Cape Jasmine |
Fructus Gardeniae |
7. 相关靶点
8. 相关疾病
