3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 49 0 0 0 0 0 0 0999 V2000
0.9943 1.3077 -2.0793 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6419 -0.7130 1.3651 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3302 1.6374 2.5082 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9115 -0.9519 -2.2986 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2602 0.3763 -1.0892 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8964 2.2831 -0.2077 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2249 1.2310 -0.3884 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3152 1.4845 0.2038 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9642 1.4232 -0.8239 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3368 -1.0619 -0.5599 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2136 1.0293 -0.7612 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5364 1.2009 1.5515 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3332 0.2905 -0.3787 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7042 1.9248 0.8608 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5543 0.0069 0.9691 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0816 -1.8445 -0.8299 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6560 0.4622 1.9341 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2638 -2.4380 0.0599 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2737 -0.1860 -1.3865 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5696 -2.3758 1.5329 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0198 -3.2079 -0.2809 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7319 0.2503 -1.3380 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4895 -2.1291 1.4368 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2450 0.8520 -0.9993 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0439 0.3547 -2.1659 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5870 3.0240 -0.9580 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2600 2.8997 0.6185 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6825 0.9193 -1.7479 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1555 -1.5722 -1.0837 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6253 -1.0560 0.4940 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1919 2.8704 0.6037 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9149 2.1156 1.5904 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4385 1.3000 1.3820 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8204 -1.9336 -1.8839 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8347 0.2382 2.9831 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6991 0.9364 -2.6333 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6377 -2.3452 2.1097 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1254 -1.4842 1.8316 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1263 -3.2662 1.8417 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8590 -3.2532 -1.3630 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0923 -4.2350 0.0904 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1408 -2.7326 0.1669 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0160 1.3429 3.3802 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3561 -0.6040 -1.0646 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8741 1.0512 -0.6072 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0223 0.6314 -2.3209 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4480 -2.5617 1.7358 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2091 -2.5408 0.4622 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7367 -2.3946 2.1859 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 36 1 0 0 0 0
2 15 1 0 0 0 0
2 23 1 0 0 0 0
3 12 1 0 0 0 0
3 43 1 0 0 0 0
4 19 2 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 24 1 0 0 0 0
5 25 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 9 2 3 0 0 0
7 14 1 0 0 0 0
8 11 2 0 0 0 0
8 12 1 0 0 0 0
9 28 1 0 0 0 0
10 16 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 13 1 0 0 0 0
12 17 2 0 0 0 0
13 15 2 0 0 0 0
13 19 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 17 1 0 0 0 0
16 18 2 0 0 0 0
16 34 1 0 0 0 0
17 35 1 0 0 0 0
18 20 1 0 0 0 0
18 21 1 0 0 0 0
19 22 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[3-(3,7-dimethylocta-2,6-dienyl)-2,4-dihydroxy-6-methoxyphenyl]ethanone
4.2 InChl
InChI=1S/C19H26O4/c1-12(2)7-6-8-13(3)9-10-15-16(21)11-17(23-5)18(14(4)20)19(15)22/h7,9,11,21-22H,6,8,10H2,1-5H3
4.3 InChlKey
QSMDMWYAHPQSAL-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCCC(=CCC1=C(C(=C(C=C1O)OC)C(=O)C)O)C)C
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
