3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 56 0 0 0 0 0 0 0999 V2000
3.5977 0.0123 -0.8052 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5513 -0.0017 0.3223 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5250 -2.3694 -0.9510 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6673 2.3905 0.4870 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6284 2.3885 0.4452 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6487 0.0418 -2.0063 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7443 -0.0070 0.3355 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4953 -0.0041 1.5235 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6409 -0.0336 1.7411 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8972 0.0215 -0.5167 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5256 0.0305 -0.9218 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1506 1.2353 -0.8878 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2372 0.0183 -0.8438 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5447 1.2292 -0.8484 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1410 -1.1806 -0.9181 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6207 -0.0115 0.4436 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5353 -1.1866 -0.8787 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0022 -1.2152 0.3837 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2934 -1.2187 0.4249 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9119 -0.0040 0.3580 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7006 -0.0088 0.4308 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0098 0.0299 -0.9649 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6079 -1.2130 0.3472 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5640 2.5472 -0.8914 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0048 1.2001 0.4418 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6103 1.2025 0.4053 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2909 1.1974 0.4274 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1365 -0.0061 0.4835 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6876 -1.2172 0.3883 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7208 -2.5250 0.3706 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3837 -0.0086 0.3713 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6854 1.1988 0.3908 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5748 -2.5284 0.4420 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1591 -0.0043 0.4702 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1021 2.1626 -0.8212 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0752 -2.1303 -0.8752 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0533 -2.1476 0.3108 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1835 2.6452 -1.7890 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1965 2.6416 -0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1335 3.3920 -0.8858 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0675 2.1446 0.4139 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2426 -2.1522 0.3725 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3086 -2.6496 1.2860 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3839 -2.5910 -0.4983 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0264 -3.3704 0.3126 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2223 2.1442 0.3775 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9446 -2.6313 -0.4474 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2697 -3.3752 0.4486 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9524 -2.6139 1.3389 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4843 -2.2221 -0.9698 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6271 2.2471 0.5095 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6686 2.2443 0.4637 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0585 0.9134 0.3283 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6218 -0.0316 1.7599 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 28 1 0 0 0 0
2 20 1 0 0 0 0
2 22 1 0 0 0 0
3 15 1 0 0 0 0
3 50 1 0 0 0 0
4 25 1 0 0 0 0
4 51 1 0 0 0 0
5 27 1 0 0 0 0
5 52 1 0 0 0 0
6 22 2 0 0 0 0
7 31 1 0 0 0 0
7 53 1 0 0 0 0
8 28 2 0 0 0 0
9 34 1 0 0 0 0
9 54 1 0 0 0 0
10 34 2 0 0 0 0
11 12 1 0 0 0 0
11 15 2 0 0 0 0
11 22 1 0 0 0 0
12 14 2 0 0 0 0
12 24 1 0 0 0 0
13 14 1 0 0 0 0
13 17 2 0 0 0 0
14 35 1 0 0 0 0
15 17 1 0 0 0 0
16 19 1 0 0 0 0
16 27 2 0 0 0 0
16 28 1 0 0 0 0
17 36 1 0 0 0 0
18 21 1 0 0 0 0
18 23 2 0 0 0 0
18 30 1 0 0 0 0
19 29 2 0 0 0 0
19 33 1 0 0 0 0
20 23 1 0 0 0 0
20 26 2 0 0 0 0
21 25 2 0 0 0 0
21 34 1 0 0 0 0
23 37 1 0 0 0 0
24 38 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
25 26 1 0 0 0 0
26 41 1 0 0 0 0
27 32 1 0 0 0 0
29 31 1 0 0 0 0
29 42 1 0 0 0 0
30 43 1 0 0 0 0
30 44 1 0 0 0 0
30 45 1 0 0 0 0
31 32 2 0 0 0 0
32 46 1 0 0 0 0
33 47 1 0 0 0 0
33 48 1 0 0 0 0
33 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[4-(2,4-dihydroxy-6-methylbenzoyl)oxy-2-hydroxy-6-methylbenzoyl]oxy-2-hydroxy-6-methylbenzoic acid
4.2 InChl
InChI=1S/C24H20O10/c1-10-4-13(25)7-16(26)20(10)23(31)34-15-6-12(3)21(18(28)9-15)24(32)33-14-5-11(2)19(22(29)30)17(27)8-14/h4-9,25-28H,1-3H3,(H,29,30)
4.3 InChlKey
ATQPZSQVWCPVGV-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=CC(=C1C(=O)OC2=CC(=C(C(=C2)C)C(=O)OC3=CC(=C(C(=C3)C)C(=O)O)O)O)O)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 |
| 山银柴胡 |
Pacific Gypsophila Equivalent plant: Silene jeniss |
Gypsophila pacifica |
| 石花 |
Parmelia Lichen |
Parmelia saxatilis |
7. 相关靶点
8. 相关疾病
