3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 0 0 0 0 0 0999 V2000
1.0462 2.1672 -0.2877 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0228 -1.6026 0.3908 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0524 -1.7124 0.3372 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6528 1.0637 -0.0628 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2671 -0.4514 0.2695 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6851 -0.1396 0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7367 0.5424 -0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0018 1.1991 -0.1138 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2678 -0.5428 0.1689 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1839 0.2833 0.0668 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7014 -1.0835 0.2832 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2708 1.7831 -0.2135 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3363 1.6017 -0.1740 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0355 -0.6783 0.2233 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3525 0.6612 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8974 -0.0312 -1.0916 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8476 0.3499 1.2936 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2687 -0.2777 -1.0238 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2188 0.1033 1.3616 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9294 -0.2104 0.2028 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5024 -2.2577 -0.7816 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9318 -0.7671 -0.9530 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4685 -2.1300 0.4622 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9067 2.6494 -0.3489 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5851 2.6449 -0.3515 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3954 -0.0884 -2.0547 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3077 0.5922 2.2059 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7588 -0.5161 -1.9616 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7281 0.1567 2.3199 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2225 0.2957 0.1155 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7035 -2.8467 -1.2431 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8958 -1.5315 -1.5000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3108 -2.9336 -0.4897 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9882 -0.9283 -0.7142 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8880 0.0668 -1.6618 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5559 -1.7003 -1.3860 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 12 1 0 0 0 0
2 14 1 0 0 0 0
2 21 1 0 0 0 0
3 9 2 0 0 0 0
4 15 1 0 0 0 0
4 30 1 0 0 0 0
5 20 1 0 0 0 0
5 22 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 11 2 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 13 2 0 0 0 0
10 16 2 0 0 0 0
10 17 1 0 0 0 0
11 14 1 0 0 0 0
11 23 1 0 0 0 0
12 24 1 0 0 0 0
13 15 1 0 0 0 0
13 25 1 0 0 0 0
14 15 2 0 0 0 0
16 18 1 0 0 0 0
16 26 1 0 0 0 0
17 19 2 0 0 0 0
17 27 1 0 0 0 0
18 20 2 0 0 0 0
18 28 1 0 0 0 0
19 20 1 0 0 0 0
19 29 1 0 0 0 0
21 31 1 0 0 0 0
21 32 1 0 0 0 0
21 33 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-hydroxy-6-methoxy-3-(4-methoxyphenyl)chromen-4-one
4.2 InChl
InChI=1S/C17H14O5/c1-20-11-5-3-10(4-6-11)13-9-22-15-8-14(18)16(21-2)7-12(15)17(13)19/h3-9,18H,1-2H3
4.3 InChlKey
KJGPBYUQZLUKLL-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C2=COC3=CC(=C(C=C3C2=O)OC)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 |
| 甘草 |
Root of Ural Licorice |
Radix Glycyrrhizae |
| 贯众 |
root of Chinese Angelica |
Rhizoma Dryopteris crassirhizomae |
| 海桐皮 |
bark of Oriental Variegated Coralbean |
Cortex erythrie |
| 红芪 |
Hedysari Radix |
- |
| 鸡血藤 |
Suberect Spatholobus Stem |
Caulis Millettiae; Caulis spatholobi |
| 昆明鸡血藤 |
Diels Millettia |
Millettia dielsiana |
| 密花豆 |
Suberect Spatholobus |
Spatholobus suberectus |
| 西非红豆树 |
West Africa Afrormosia |
Afrormosia elata |
7. 相关靶点
8. 相关疾病
