3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 34 0 0 0 0 0 0 0999 V2000
0.1296 -0.8688 -0.0019 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2872 2.6309 -0.0191 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8760 1.8506 0.0028 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4836 2.8731 -0.0055 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3755 -0.4272 0.0021 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1510 -2.9057 -0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4246 -0.9355 -0.0049 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8451 0.5426 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2319 -0.7083 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9291 0.2633 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0021 1.7481 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4639 1.5258 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2384 0.6455 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3691 -0.0500 0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0094 -1.8666 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0139 -0.5146 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4009 -1.7682 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0562 -0.1894 1.2120 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0456 -0.2082 -1.2039 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4190 -0.4867 1.2085 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4083 -0.5058 -1.2074 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0951 -0.6448 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5336 -2.8441 -0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5424 -0.0696 2.1629 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5238 -0.1033 -2.1520 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9424 -0.5928 2.1549 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9296 -0.6282 -2.1529 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2163 2.3499 -0.0184 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2360 2.5782 0.0097 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6225 0.5139 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0906 -2.6524 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7366 -0.9955 0.9144 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
2 12 1 0 0 0 0
2 28 1 0 0 0 0
3 13 1 0 0 0 0
3 29 1 0 0 0 0
4 11 2 0 0 0 0
5 16 1 0 0 0 0
5 30 1 0 0 0 0
6 17 1 0 0 0 0
6 31 1 0 0 0 0
7 22 1 0 0 0 0
7 32 1 0 0 0 0
8 9 2 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
9 15 1 0 0 0 0
10 12 2 0 0 0 0
10 14 1 0 0 0 0
11 12 1 0 0 0 0
13 16 2 0 0 0 0
14 18 2 0 0 0 0
14 19 1 0 0 0 0
15 17 2 0 0 0 0
15 23 1 0 0 0 0
16 17 1 0 0 0 0
18 20 1 0 0 0 0
18 24 1 0 0 0 0
19 21 2 0 0 0 0
19 25 1 0 0 0 0
20 22 2 0 0 0 0
20 26 1 0 0 0 0
21 22 1 0 0 0 0
21 27 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,5,6,7-tetrahydroxy-2-(4-hydroxyphenyl)chromen-4-one
4.2 InChl
InChI=1S/C15H10O7/c16-7-3-1-6(2-4-7)15-14(21)13(20)10-9(22-15)5-8(17)11(18)12(10)19/h1-5,16-19,21H
4.3 InChlKey
LFPHMXIOQBBTSS-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C2=C(C(=O)C3=C(O2)C=C(C(=C3O)O)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 |
| 红花 |
Safflower |
Flos Carthami |
7. 相关靶点
8. 相关疾病
