3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 41 0 0 0 0 0 0 0999 V2000
0.1184 -0.0327 0.6176 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3652 -0.1989 0.4322 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3724 2.2744 -0.3620 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8935 2.4673 0.0291 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3715 -0.1028 -1.6982 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1124 0.1709 1.1003 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0268 0.1001 -1.1700 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3082 -0.1241 -0.3072 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9410 -1.3435 -0.1587 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3417 -1.1538 0.2228 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2317 0.0011 0.4476 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9985 0.0704 0.0985 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9958 1.0713 -0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9584 -1.1885 0.3973 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3129 -1.3689 0.0915 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0264 -0.1742 0.1884 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2719 1.2602 0.1490 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8473 -0.0901 -0.5728 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8884 1.2255 0.3234 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3679 1.0459 0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2029 -2.6387 -0.2576 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0938 -2.4437 0.1725 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4456 0.1136 -0.0831 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0327 1.0591 0.5190 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4363 -2.1372 0.4957 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8368 -2.3139 0.2128 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3217 2.1525 0.3628 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8673 2.0071 0.0994 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4421 -2.7069 0.5268 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7230 -2.7339 -1.2372 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8707 -3.4990 -0.1394 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8151 -2.4999 0.9943 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6220 -2.5437 -0.7815 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4272 -3.3082 0.2652 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4239 2.1490 -0.5256 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8501 2.3496 -0.0859 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0893 0.8510 0.7168 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6617 1.6546 1.3602 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9869 1.6054 -0.4292 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0844 0.1987 0.9708 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 18 1 0 0 0 0
2 16 1 0 0 0 0
2 24 1 0 0 0 0
3 13 1 0 0 0 0
3 35 1 0 0 0 0
4 17 1 0 0 0 0
4 36 1 0 0 0 0
5 18 2 0 0 0 0
6 23 1 0 0 0 0
6 40 1 0 0 0 0
7 23 2 0 0 0 0
8 9 1 0 0 0 0
8 13 2 0 0 0 0
8 18 1 0 0 0 0
9 15 2 0 0 0 0
9 21 1 0 0 0 0
10 12 1 0 0 0 0
10 14 2 0 0 0 0
10 22 1 0 0 0 0
11 14 1 0 0 0 0
11 19 2 0 0 0 0
12 17 2 0 0 0 0
12 23 1 0 0 0 0
13 20 1 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 20 2 0 0 0 0
17 19 1 0 0 0 0
19 27 1 0 0 0 0
20 28 1 0 0 0 0
21 29 1 0 0 0 0
21 30 1 0 0 0 0
21 31 1 0 0 0 0
22 32 1 0 0 0 0
22 33 1 0 0 0 0
22 34 1 0 0 0 0
24 37 1 0 0 0 0
24 38 1 0 0 0 0
24 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-hydroxy-4-(2-hydroxy-4-methoxy-6-methylbenzoyl)oxy-6-methylbenzoic acid
4.2 InChl
InChI=1S/C17H16O7/c1-8-5-11(7-12(18)14(8)16(20)21)24-17(22)15-9(2)4-10(23-3)6-13(15)19/h4-7,18-19H,1-3H3,(H,20,21)
4.3 InChlKey
GODLCSLPZIBRMG-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=CC(=C1C(=O)OC2=CC(=C(C(=C2)C)C(=O)O)O)O)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 |
| 松萝 |
Long Usnea Filament Equivalent plant: Usnea diffra |
Usnea longissima |
| 小喇叭 |
Verticillate Cladonia |
Cladonia verticillata |
7. 相关靶点
8. 相关疾病
