3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 34 0 0 0 0 0 0 0999 V2000
-2.2688 -1.0416 -0.0615 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6947 2.7712 0.2029 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0795 -2.6874 -0.1801 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8489 1.0811 0.0816 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4786 -1.6437 -0.1078 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5383 -0.7364 -0.0400 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8116 0.9035 0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9781 -0.4756 -0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4829 1.4261 0.1094 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1106 -1.3429 -0.0848 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5847 0.5679 0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3985 -0.8132 -0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9916 1.7492 0.1334 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2106 1.2055 0.0959 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4126 -0.2519 -0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7944 3.4956 -1.0202 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4591 -3.4948 0.8657 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4490 1.2363 1.3648 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9898 -1.9488 -1.4032 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8820 2.8245 0.2153 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0962 1.8299 0.1427 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8929 4.5581 -0.7813 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1011 3.3579 -1.6342 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6812 3.1808 -1.5792 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4338 -3.8915 0.5686 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2175 -4.3406 1.0198 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5419 -2.9471 1.8110 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4498 1.6541 1.2264 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5411 0.2681 1.8671 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8653 1.9255 1.9832 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8419 -2.6236 -1.2845 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3318 -1.0390 -1.9066 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2292 -2.4501 -2.0101 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 15 1 0 0 0 0
2 9 1 0 0 0 0
2 16 1 0 0 0 0
3 10 1 0 0 0 0
3 17 1 0 0 0 0
4 11 1 0 0 0 0
4 18 1 0 0 0 0
5 12 1 0 0 0 0
5 19 1 0 0 0 0
6 15 2 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
8 10 1 0 0 0 0
9 11 2 0 0 0 0
10 12 2 0 0 0 0
11 12 1 0 0 0 0
13 14 2 0 0 0 0
13 20 1 0 0 0 0
14 15 1 0 0 0 0
14 21 1 0 0 0 0
16 22 1 0 0 0 0
16 23 1 0 0 0 0
16 24 1 0 0 0 0
17 25 1 0 0 0 0
17 26 1 0 0 0 0
17 27 1 0 0 0 0
18 28 1 0 0 0 0
18 29 1 0 0 0 0
18 30 1 0 0 0 0
19 31 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,6,7,8-tetramethoxychromen-2-one
4.2 InChl
InChI=1S/C13H14O6/c1-15-9-7-5-6-8(14)19-10(7)12(17-3)13(18-4)11(9)16-2/h5-6H,1-4H3
4.3 InChlKey
FEGDYUCKOYJQOZ-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C(=C(C2=C1C=CC(=O)O2)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 |
| 椿皮 |
Ailanthus bark, Tree of heaven bark |
Cortex Tooe Sinensis |
7. 相关靶点
8. 相关疾病
