3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 32 0 0 0 0 0 0 0999 V2000
0.1443 -1.7301 -0.6632 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0238 3.0439 -0.3515 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9608 -2.9972 -0.0421 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0929 0.6523 -0.5104 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5252 0.7147 -0.9791 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5317 -0.5801 -0.3749 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5443 0.5420 0.3518 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5824 1.8303 -0.2209 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8564 -0.6356 0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9072 1.7749 0.2122 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5027 0.6634 0.1611 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4753 -0.2427 0.3771 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9636 0.5139 0.8181 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5193 -1.9273 0.2031 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4233 -0.2369 1.5426 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6781 -1.3856 -0.5820 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6825 -0.0848 -1.7091 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7094 1.6209 -1.5690 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4334 2.6991 0.4384 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4111 1.4722 0.8857 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3473 1.5239 1.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6125 0.0617 0.0609 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0519 -0.0346 1.7617 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5643 -1.9448 0.5467 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2148 0.5924 2.2264 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3348 -1.1685 2.1105 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4564 -0.1327 1.1961 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4329 -1.1391 -1.6175 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7326 -1.6854 -0.5958 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0896 -2.2532 -0.2674 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2994 -2.5020 -0.2815 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9874 2.9557 -0.2897 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 31 1 0 0 0 0
2 8 1 0 0 0 0
2 32 1 0 0 0 0
3 14 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 8 2 0 0 0 0
5 11 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
6 9 2 0 0 0 0
7 9 1 0 0 0 0
7 10 2 0 0 0 0
7 13 1 0 0 0 0
8 10 1 0 0 0 0
9 14 1 0 0 0 0
10 19 1 0 0 0 0
11 12 2 0 0 0 0
11 20 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
13 21 1 0 0 0 0
13 22 1 0 0 0 0
13 23 1 0 0 0 0
14 24 1 0 0 0 0
15 25 1 0 0 0 0
15 26 1 0 0 0 0
15 27 1 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,4-dihydroxy-6-methyl-3-(3-methylbut-2-enyl)benzaldehyde
4.2 InChl
InChI=1S/C13H16O3/c1-8(2)4-5-10-12(15)6-9(3)11(7-14)13(10)16/h4,6-7,15-16H,5H2,1-3H3
4.3 InChlKey
ITDNZOGHXSEHSE-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C(C(=C1C=O)O)CC=C(C)C)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
7. 相关靶点
8. 相关疾病
