3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 0 0 0 0 0 0999 V2000
-1.0606 2.2864 -0.1501 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1999 -1.3361 0.3449 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6421 -2.2737 0.2261 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1348 -1.6851 -0.0131 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7001 1.3802 0.2200 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1267 -0.7092 -0.3178 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8695 -0.2784 2.1233 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7972 -0.0189 0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6473 0.5598 -0.1485 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0550 1.3501 -0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4019 -0.4907 -0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0807 0.2277 -0.1889 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8512 -0.9278 0.1605 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1636 -0.4572 0.2226 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3680 1.8181 0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2366 1.8361 -0.1942 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4216 0.9127 0.1601 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8111 0.1290 0.9972 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7150 0.0112 -1.4141 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1698 -0.1848 0.9583 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0735 -0.3025 -1.4530 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8008 -0.4007 -0.2669 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7772 -1.8262 -0.8626 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0424 0.3800 -0.4131 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5708 2.8850 -0.0135 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9089 2.6819 -0.2716 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3271 0.2949 1.9574 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1616 0.0829 -2.3474 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5584 -0.4706 -2.4108 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6953 -2.4775 0.2009 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2998 0.6256 0.3509 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1633 -1.0030 -1.4720 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0419 -2.4014 -1.4341 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6089 -2.4862 -0.6012 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7825 -0.5417 1.9154 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0582 -0.0247 -0.4046 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8907 0.9247 -1.3504 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9292 1.0592 0.4378 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 16 1 0 0 0 0
2 14 1 0 0 0 0
2 23 1 0 0 0 0
3 13 1 0 0 0 0
3 30 1 0 0 0 0
4 11 2 0 0 0 0
5 17 1 0 0 0 0
5 31 1 0 0 0 0
6 22 1 0 0 0 0
6 24 1 0 0 0 0
7 20 1 0 0 0 0
7 35 1 0 0 0 0
8 10 2 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 16 2 0 0 0 0
10 15 1 0 0 0 0
12 18 2 0 0 0 0
12 19 1 0 0 0 0
13 14 2 0 0 0 0
14 17 1 0 0 0 0
15 17 2 0 0 0 0
15 25 1 0 0 0 0
16 26 1 0 0 0 0
18 20 1 0 0 0 0
18 27 1 0 0 0 0
19 21 2 0 0 0 0
19 28 1 0 0 0 0
20 22 2 0 0 0 0
21 22 1 0 0 0 0
21 29 1 0 0 0 0
23 32 1 0 0 0 0
23 33 1 0 0 0 0
23 34 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
4. 国际命名与标识
4.1 IUPAC Name
5,7-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-6-methoxychromen-4-one
4.2 InChl
InChI=1S/C17H14O7/c1-22-12-4-3-8(5-10(12)18)9-7-24-13-6-11(19)17(23-2)16(21)14(13)15(9)20/h3-7,18-19,21H,1-2H3
4.3 InChlKey
WRZOUWHPDDOJNR-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)C2=COC3=C(C2=O)C(=C(C(=C3)O)OC)O)O
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 |
| 川射干 |
Iridis Tectori Rhizoma |
- |
| 桑白皮 |
Cortex Mori |
- |
| 射干 |
Blackberrylily Rhizome |
Rhizoma Belamcandae |
| 月季花 |
Chinese rose flower |
Flos Rosae chinensis |
7. 相关靶点
8. 相关疾病
