3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 34 0 1 0 0 0 0 0999 V2000
0.2729 -1.3776 -0.0988 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8648 -2.0618 -0.3907 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4288 -2.8624 0.0593 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7133 2.5677 0.2045 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2846 0.4061 0.2667 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6819 -0.0301 -0.4352 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0735 0.9748 0.4280 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5399 0.7358 0.2297 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9992 -0.5680 0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1779 0.0865 -0.2476 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0454 -1.7023 -0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4600 1.7871 0.3060 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3663 -0.8150 -0.1567 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9245 0.9111 -1.0892 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8118 -0.6309 0.7673 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8226 1.5404 0.1386 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2742 0.2423 -0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3044 1.0184 -0.9163 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1918 -0.5235 0.9403 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9381 0.3012 0.0986 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4487 0.1069 -1.5004 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1987 1.9991 0.1473 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1552 0.8394 1.4925 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1151 2.8012 0.4934 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4419 1.4765 -1.8820 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2507 -1.2701 1.4434 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3361 0.0477 -0.2265 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8744 1.6646 -1.5784 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6795 -1.0826 1.7342 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1434 -2.6911 -0.5455 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6102 2.2174 0.0670 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6389 1.0176 -0.4014 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 11 1 0 0 0 0
2 13 1 0 0 0 0
2 30 1 0 0 0 0
3 11 2 0 0 0 0
4 16 1 0 0 0 0
4 31 1 0 0 0 0
5 20 1 0 0 0 0
5 32 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 21 1 0 0 0 0
7 8 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 9 2 0 0 0 0
8 12 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
10 14 2 0 0 0 0
10 15 1 0 0 0 0
12 16 2 0 0 0 0
12 24 1 0 0 0 0
13 17 2 0 0 0 0
14 18 1 0 0 0 0
14 25 1 0 0 0 0
15 19 2 0 0 0 0
15 26 1 0 0 0 0
16 17 1 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
4. 国际命名与标识
4.1 IUPAC Name
6,8-dihydroxy-3-(4-hydroxyphenyl)-3,4-dihydroisochromen-1-one
4.2 InChl
InChI=1S/C15H12O5/c16-10-3-1-8(2-4-10)13-6-9-5-11(17)7-12(18)14(9)15(19)20-13/h1-5,7,13,16-18H,6H2
4.3 InChlKey
WMAITHDYVBQITD-UHFFFAOYSA-N
4.4 Canonical SMILES
C1C(OC(=O)C2=C1C=C(C=C2O)O)C3=CC=C(C=C3)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 |
| 杜仲叶 |
Eucommiae Folium |
- |
| 蒜叶婆罗门参 |
Salsify |
Tragopogon porrifolius |
7. 相关靶点
8. 相关疾病
