3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 40 0 0 0 0 0 0 0999 V2000
-1.0485 2.2503 0.0312 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5468 -2.0706 0.0599 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7174 1.5505 -0.0554 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2159 -1.3707 0.1460 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4670 -1.1214 -0.1069 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9653 1.3011 0.1974 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0735 -3.6910 -0.0030 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5718 3.8707 0.0974 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4418 -0.0997 0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9401 0.2793 0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8206 -1.4408 -0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4211 0.8868 0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3189 1.6205 0.0939 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9194 -0.7071 0.0859 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7748 0.5696 -0.0385 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2732 -0.3899 0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1777 -1.7807 -0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6760 1.9605 0.1374 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2166 -2.5020 0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1495 -0.7736 -0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2816 2.6817 0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6478 0.9533 0.1547 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5929 1.5914 -1.1816 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2409 -2.2674 -0.9639 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1295 -1.3007 1.1429 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4902 -2.8218 -0.0685 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9893 3.0013 0.1580 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4968 0.4860 0.2025 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1291 1.1708 -2.0808 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8355 2.6393 -1.3810 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5241 1.0663 -0.9518 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2848 -2.5269 -1.1629 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8219 -1.8176 -1.8710 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7057 -3.1873 -0.7125 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1054 -0.3765 1.7289 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6672 -2.1162 1.7081 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1726 -1.5607 0.9434 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 21 1 0 0 0 0
2 14 1 0 0 0 0
2 19 1 0 0 0 0
3 15 1 0 0 0 0
3 23 1 0 0 0 0
4 16 1 0 0 0 0
4 24 1 0 0 0 0
5 20 1 0 0 0 0
5 25 1 0 0 0 0
6 22 1 0 0 0 0
6 28 1 0 0 0 0
7 19 2 0 0 0 0
8 21 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 2 0 0 0 0
10 13 1 0 0 0 0
10 14 2 0 0 0 0
11 17 2 0 0 0 0
11 19 1 0 0 0 0
12 15 1 0 0 0 0
13 18 2 0 0 0 0
13 21 1 0 0 0 0
14 16 1 0 0 0 0
15 20 2 0 0 0 0
16 22 2 0 0 0 0
17 20 1 0 0 0 0
17 26 1 0 0 0 0
18 22 1 0 0 0 0
18 27 1 0 0 0 0
23 29 1 0 0 0 0
23 30 1 0 0 0 0
23 31 1 0 0 0 0
24 32 1 0 0 0 0
24 33 1 0 0 0 0
24 34 1 0 0 0 0
25 35 1 0 0 0 0
25 36 1 0 0 0 0
25 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-hydroxy-7,13,14-trimethoxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione
4.2 InChl
InChI=1S/C17H12O8/c1-21-9-5-7-11-10-6(16(19)25-15(11)13(9)23-3)4-8(18)12(22-2)14(10)24-17(7)20/h4-5,18H,1-3H3
4.3 InChlKey
LXEQIOGTMDLLEC-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C2=C3C(=C1)C(=O)OC4=C3C(=CC(=C4OC)O)C(=O)O2)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 |
| 地榆 |
Root of Garden Burnet |
Radix Sanguisorbae |
7. 相关靶点
8. 相关疾病
