3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 39 0 0 0 0 0 0 0999 V2000
1.3219 -1.6270 -0.4764 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9113 -0.4965 0.5690 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2679 1.0910 -2.7092 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3614 2.9763 0.4674 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9190 3.3247 1.4289 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2582 0.7348 -3.7404 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8038 -3.8218 -0.9196 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6933 -1.0853 2.6397 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5119 0.4777 -0.5205 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8353 0.6745 -0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5599 0.0773 0.3115 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7504 -0.3762 0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0452 -0.2105 0.4973 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7456 0.6989 -1.8810 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2294 1.9225 0.4701 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8276 -0.0943 -0.2382 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5244 2.1070 0.9602 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0240 0.5212 -2.4152 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4320 1.0439 0.9745 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0751 0.1222 -1.5922 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3731 -0.1662 1.7317 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9475 -1.3493 0.4889 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4044 -0.5476 2.4894 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5344 -2.5305 0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1681 -2.7310 -0.4946 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7561 -0.7357 1.9306 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4391 1.1944 1.3573 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0746 -0.0198 -1.9931 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4008 -0.0432 2.1933 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9568 -1.2243 0.8651 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2732 -0.7316 3.5502 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2022 -3.3850 0.0136 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0894 1.1921 -3.6085 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8171 3.7523 0.8372 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8431 3.2663 1.7262 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1969 0.5634 -3.9283 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 25 1 0 0 0 0
2 16 1 0 0 0 0
2 26 1 0 0 0 0
3 14 1 0 0 0 0
3 33 1 0 0 0 0
4 15 1 0 0 0 0
4 34 1 0 0 0 0
5 17 1 0 0 0 0
5 35 1 0 0 0 0
6 18 1 0 0 0 0
6 36 1 0 0 0 0
7 25 2 0 0 0 0
8 26 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 14 2 0 0 0 0
10 12 2 0 0 0 0
10 15 1 0 0 0 0
11 16 2 0 0 0 0
11 21 1 0 0 0 0
12 13 1 0 0 0 0
13 19 2 0 0 0 0
13 22 1 0 0 0 0
14 18 1 0 0 0 0
15 17 2 0 0 0 0
16 20 1 0 0 0 0
17 19 1 0 0 0 0
18 20 2 0 0 0 0
19 27 1 0 0 0 0
20 28 1 0 0 0 0
21 23 2 0 0 0 0
21 29 1 0 0 0 0
22 24 2 0 0 0 0
22 30 1 0 0 0 0
23 26 1 0 0 0 0
23 31 1 0 0 0 0
24 25 1 0 0 0 0
24 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8-(6,7-dihydroxy-2-oxochromen-5-yl)-6,7-dihydroxychromen-2-one
4.2 InChl
InChI=1S/C18H10O8/c19-9-5-7-1-3-13(22)26-18(7)15(17(9)24)14-8-2-4-12(21)25-11(8)6-10(20)16(14)23/h1-6,19-20,23-24H
4.3 InChlKey
MCLQXBHUUFURBK-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=O)OC2=C(C(=C(C=C21)O)O)C3=C(C(=CC4=C3C=CC(=O)O4)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 |
| 罗布麻叶 |
Apocyniveneti Folium |
- |
| 千金子 |
Caper Euphorbia Seed |
Semen Euphorbiae |
7. 相关靶点
8. 相关疾病
