3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 47 0 0 0 0 0 0 0999 V2000
0.2269 0.4268 0.5372 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5707 2.8213 0.3909 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7159 0.4787 -0.0323 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0089 0.4004 0.2108 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8990 -1.9781 -0.4175 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0594 0.4147 -1.7882 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5523 -2.4528 -1.1695 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8873 -2.6143 1.0729 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1094 -3.1740 -0.0549 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2895 -0.7665 0.3261 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6169 0.4349 0.3933 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6529 1.6629 0.1788 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6768 -0.7530 0.1819 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2656 1.6494 0.3230 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3584 0.4618 0.1082 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9075 0.4125 -0.4402 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6082 1.6147 -0.3410 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5842 -0.8013 -0.3204 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5488 -2.0640 0.4046 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4664 0.4208 -0.6693 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9617 -0.8130 -0.1015 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9857 1.6028 -0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6625 0.3890 -0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3835 2.9652 0.0984 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9104 2.9301 -0.4650 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4206 -2.0062 0.1077 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6720 -2.0811 0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4493 0.4182 1.5667 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3046 -2.4183 -0.6018 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1277 -2.8379 0.9185 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6230 -1.9697 0.9811 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5407 2.5345 -0.0430 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6744 3.2990 1.0991 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2785 2.9001 -0.5295 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7829 3.7478 -0.3773 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2569 3.0947 0.3974 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3182 2.9739 -1.3849 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6201 3.7639 -0.5044 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1368 3.5254 0.7457 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0815 1.2876 0.3605 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7615 -2.0451 0.1834 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9983 -1.8205 -0.7410 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5393 0.3317 1.5738 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1708 1.3639 2.0424 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0285 -0.4206 2.1301 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0517 -3.2960 -1.2119 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 20 1 0 0 0 0
2 14 1 0 0 0 0
2 39 1 0 0 0 0
3 15 1 0 0 0 0
3 40 1 0 0 0 0
4 23 1 0 0 0 0
4 28 1 0 0 0 0
5 18 1 0 0 0 0
5 42 1 0 0 0 0
6 20 2 0 0 0 0
7 26 1 0 0 0 0
7 46 1 0 0 0 0
8 26 2 0 0 0 0
9 27 2 0 0 0 0
10 11 1 0 0 0 0
10 13 2 0 0 0 0
10 19 1 0 0 0 0
11 14 2 0 0 0 0
12 14 1 0 0 0 0
12 15 2 0 0 0 0
12 24 1 0 0 0 0
13 15 1 0 0 0 0
13 26 1 0 0 0 0
16 17 1 0 0 0 0
16 18 2 0 0 0 0
16 20 1 0 0 0 0
17 22 2 0 0 0 0
17 25 1 0 0 0 0
18 21 1 0 0 0 0
19 29 1 0 0 0 0
19 30 1 0 0 0 0
19 31 1 0 0 0 0
21 23 2 0 0 0 0
21 27 1 0 0 0 0
22 23 1 0 0 0 0
22 32 1 0 0 0 0
24 33 1 0 0 0 0
24 34 1 0 0 0 0
24 35 1 0 0 0 0
25 36 1 0 0 0 0
25 37 1 0 0 0 0
25 38 1 0 0 0 0
27 41 1 0 0 0 0
28 43 1 0 0 0 0
28 44 1 0 0 0 0
28 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-(3-formyl-2-hydroxy-4-methoxy-6-methylbenzoyl)oxy-2,4-dihydroxy-3,6-dimethylbenzoic acid
4.2 InChl
InChI=1S/C19H18O9/c1-7-5-11(27-4)10(6-20)16(23)12(7)19(26)28-17-8(2)13(18(24)25)14(21)9(3)15(17)22/h5-6,21-23H,1-4H3,(H,24,25)
4.3 InChlKey
HEDMFNAWESICHB-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C(C(=C1C(=O)OC2=C(C(=C(C(=C2C)C(=O)O)O)C)O)O)C=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
7. 相关靶点
8. 相关疾病
