3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 36 0 0 0 0 0 0 0999 V2000
-0.9764 2.0475 0.1575 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5426 0.7495 0.0663 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2135 -2.6324 -0.0813 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2615 -1.8345 -0.0569 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4908 0.3778 -2.2480 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4246 -0.3759 0.3272 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5318 -0.3123 0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8636 0.4632 0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8965 1.0321 0.1025 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1008 -0.6683 0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3189 0.2451 0.1457 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5135 -1.3052 -0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3534 1.7026 0.1673 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2446 1.3915 0.1109 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2263 0.4020 0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8613 -0.9433 -0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0770 0.2106 -1.0281 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9494 0.0698 1.3805 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4549 0.0024 -0.9673 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3273 -0.1385 1.4413 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0800 -0.1723 0.2675 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4944 -0.3115 0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5314 2.4389 0.1605 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9576 2.5992 0.2327 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5810 -1.7544 -0.0522 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3779 0.0922 2.3056 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0424 -0.0241 -1.8817 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8023 -0.2734 2.4093 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2538 -2.7669 -0.0620 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5306 0.4846 -2.1593 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4275 -0.9616 0.8869 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4166 -0.8713 -0.9304 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4891 0.1458 0.0246 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6869 -0.4768 1.2584 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 13 1 0 0 0 0
2 15 1 0 0 0 0
2 22 1 0 0 0 0
3 12 1 0 0 0 0
3 29 1 0 0 0 0
4 10 2 0 0 0 0
5 17 1 0 0 0 0
5 30 1 0 0 0 0
6 21 1 0 0 0 0
6 34 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 12 2 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 13 2 0 0 0 0
9 14 2 0 0 0 0
11 17 2 0 0 0 0
11 18 1 0 0 0 0
12 16 1 0 0 0 0
13 24 1 0 0 0 0
14 15 1 0 0 0 0
14 23 1 0 0 0 0
15 16 2 0 0 0 0
16 25 1 0 0 0 0
17 19 1 0 0 0 0
18 20 2 0 0 0 0
18 26 1 0 0 0 0
19 21 2 0 0 0 0
19 27 1 0 0 0 0
20 21 1 0 0 0 0
20 28 1 0 0 0 0
22 31 1 0 0 0 0
22 32 1 0 0 0 0
22 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(2,4-dihydroxyphenyl)-5-hydroxy-7-methoxychromen-4-one
4.2 InChl
InChI=1S/C16H12O6/c1-21-9-5-13(19)15-14(6-9)22-7-11(16(15)20)10-3-2-8(17)4-12(10)18/h2-7,17-19H,1H3
4.3 InChlKey
ALFNTRJPGFNJQV-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=C2C(=C1)OC=C(C2=O)C3=C(C=C(C=C3)O)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 |
| 贯众 |
root of Chinese Angelica |
Rhizoma Dryopteris crassirhizomae |
| 海桐皮 |
bark of Oriental Variegated Coralbean |
Cortex erythrie |
| 鸡血藤 |
Suberect Spatholobus Stem |
Caulis Millettiae; Caulis spatholobi |
| 密花豆 |
Suberect Spatholobus |
Spatholobus suberectus |
7. 相关靶点
8. 相关疾病
