3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 33 0 1 0 0 0 0 0999 V2000
-0.0692 -1.2375 -0.1225 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2482 -1.6007 -0.4034 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8768 -2.5943 0.0069 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0615 0.0775 0.2487 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4382 0.0846 -0.4239 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2350 1.1181 0.4730 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7162 0.9959 0.2778 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9396 0.0831 -0.2440 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2733 -0.2631 0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4076 -1.4648 -0.0393 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5540 2.1110 0.3886 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6559 -0.4019 -0.1387 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7422 0.8725 -1.0679 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5229 -0.7087 0.7455 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9321 1.9722 0.2234 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4814 0.7187 -0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1272 0.8702 -0.9023 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9079 -0.7110 0.9111 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7101 0.0784 0.0873 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2105 0.2691 -1.4831 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0121 0.9350 1.5316 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1122 2.1268 0.2198 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1390 3.0926 0.6012 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2997 1.4950 -1.8410 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9186 -1.3228 1.4077 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5782 2.8416 0.3041 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5565 0.6219 -0.1693 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7410 1.4902 -1.5502 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3561 -1.3277 1.6855 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5769 -2.2780 -0.5796 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4574 0.6795 -0.4048 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 10 1 0 0 0 0
2 12 1 0 0 0 0
2 30 1 0 0 0 0
3 10 2 0 0 0 0
4 19 1 0 0 0 0
4 31 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 20 1 0 0 0 0
6 7 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 9 2 0 0 0 0
7 11 1 0 0 0 0
8 13 2 0 0 0 0
8 14 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
11 15 2 0 0 0 0
11 23 1 0 0 0 0
12 16 2 0 0 0 0
13 17 1 0 0 0 0
13 24 1 0 0 0 0
14 18 2 0 0 0 0
14 25 1 0 0 0 0
15 16 1 0 0 0 0
15 26 1 0 0 0 0
16 27 1 0 0 0 0
17 19 2 0 0 0 0
17 28 1 0 0 0 0
18 19 1 0 0 0 0
18 29 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8-hydroxy-3-(4-hydroxyphenyl)-3,4-dihydroisochromen-1-one
4.2 InChl
InChI=1S/C15H12O4/c16-11-6-4-9(5-7-11)13-8-10-2-1-3-12(17)14(10)15(18)19-13/h1-7,13,16-17H,8H2
4.3 InChlKey
DGKDFNDHPXVXHW-UHFFFAOYSA-N
4.4 Canonical SMILES
C1C(OC(=O)C2=C1C=CC=C2O)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 |
| 八仙花 |
Largeleaf Hydrangea |
Hydrangea macrophylla |
| 中国绣球 |
Chinese Hydrangea |
Hydrangea chinensis |
7. 相关靶点
8. 相关疾病
