3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 50 0 0 0 0 0 0 0999 V2000
-0.1122 -0.2691 0.6331 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1203 2.1284 -0.0952 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1359 -0.4099 0.4803 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1874 2.2110 0.2573 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1573 -0.1061 -1.6762 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3501 -0.2173 1.0796 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2475 -0.0631 -1.1858 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0836 -0.2564 -0.2790 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7203 -1.4824 -0.2483 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7651 0.9261 -0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1355 0.8807 0.1952 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7980 -0.3463 0.2305 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4624 -0.2253 0.4562 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1426 0.9925 0.4472 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0903 -1.5278 0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5476 -1.3928 0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2277 -0.1751 0.0916 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5254 1.0176 0.2649 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1650 -1.4180 0.2831 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6246 -0.2034 -0.5514 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9891 -2.7643 -0.4833 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8961 2.1459 0.4330 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3874 2.2695 0.6329 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2729 -2.6862 -0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6739 -0.1443 -0.0976 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0406 2.8005 -1.3344 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7455 -1.6844 0.5020 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5583 -2.5063 0.0258 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6254 -2.3620 0.2923 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2247 -2.9149 0.2862 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5134 -2.7597 -1.4697 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6574 -3.6315 -0.4517 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2879 2.5315 -0.5135 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2717 2.9169 0.8967 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7353 1.9884 1.1189 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0417 2.6437 -0.3358 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0032 3.0422 1.1051 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5215 2.1349 1.2896 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9997 -2.8368 0.7215 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7910 -2.7023 -1.0480 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5897 -3.5425 -0.0690 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4458 3.7081 -1.1978 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5531 2.1822 -2.0939 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0357 3.0923 -1.6845 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1393 2.0780 0.1231 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3487 -2.3122 1.3073 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8093 -1.5349 0.7153 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6870 -2.1808 -0.4728 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3216 -0.1972 0.9445 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 20 1 0 0 0 0
2 10 1 0 0 0 0
2 26 1 0 0 0 0
3 12 1 0 0 0 0
3 27 1 0 0 0 0
4 18 1 0 0 0 0
4 45 1 0 0 0 0
5 20 2 0 0 0 0
6 25 1 0 0 0 0
6 49 1 0 0 0 0
7 25 2 0 0 0 0
8 9 1 0 0 0 0
8 10 2 0 0 0 0
8 20 1 0 0 0 0
9 15 2 0 0 0 0
9 21 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
11 22 1 0 0 0 0
12 15 1 0 0 0 0
13 14 2 0 0 0 0
13 19 1 0 0 0 0
14 18 1 0 0 0 0
14 23 1 0 0 0 0
15 28 1 0 0 0 0
16 17 1 0 0 0 0
16 19 2 0 0 0 0
16 24 1 0 0 0 0
17 18 2 0 0 0 0
17 25 1 0 0 0 0
19 29 1 0 0 0 0
21 30 1 0 0 0 0
21 31 1 0 0 0 0
21 32 1 0 0 0 0
22 33 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
23 36 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
26 42 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-(2,4-dimethoxy-3,6-dimethylbenzoyl)oxy-2-hydroxy-3,6-dimethylbenzoic acid
4.2 InChl
InChI=1S/C20H22O7/c1-9-8-14(11(3)17(21)15(9)19(22)23)27-20(24)16-10(2)7-13(25-5)12(4)18(16)26-6/h7-8,21H,1-6H3,(H,22,23)
4.3 InChlKey
MIJKZXWOOXIEEU-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C(C(=C1C(=O)O)O)C)OC(=O)C2=C(C(=C(C=C2C)OC)C)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 |
| 垂盆草 |
all - grass of Stringy stonecrop |
Herba Sedi sarmentosi |
| 地枫皮 |
Difengpi Bark |
Cortex Illicii |
| 松萝 |
Long Usnea Filament Equivalent plant: Usnea diffra |
Usnea longissima |
7. 相关靶点
8. 相关疾病
