3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 50 0 0 0 0 0 0 0999 V2000
0.3519 -2.8124 -0.5379 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5459 1.7277 0.6584 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6726 3.0293 -0.7114 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0714 -0.0578 -0.6435 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6823 -0.2499 -0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1578 -0.0370 0.4339 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5644 -0.3075 -1.0743 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5488 0.1211 -0.1824 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1813 -0.4205 -0.4841 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6370 0.1078 0.8908 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5433 0.7262 -0.1853 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3510 -1.6817 -0.2473 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3651 -0.6518 0.6019 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8219 0.6100 0.3599 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6297 -1.7977 0.2982 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7323 -0.7972 1.1849 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0187 0.2980 0.2853 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0198 2.0490 -0.4353 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8136 -0.8648 0.1353 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8431 -0.0169 -0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8888 -0.1450 -1.1231 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0262 1.1710 0.8550 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0947 0.8806 -1.2105 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2704 -0.8707 -1.3523 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4900 0.5658 0.6808 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6749 -1.1735 0.5653 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1178 -0.9679 1.0126 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9681 0.7868 1.1326 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6269 0.5671 -1.7340 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7527 -1.1343 -1.7714 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5954 1.0622 -0.7437 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7302 -0.6907 -0.8974 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6102 -0.8423 1.4369 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4519 0.9061 1.6189 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0459 -2.7855 0.4814 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8951 -0.0529 1.9671 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7771 -1.7449 1.7412 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0886 1.2561 -0.2396 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2486 -0.5017 -0.4261 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7816 0.2843 1.0701 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1129 2.1646 -0.3816 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7397 -1.7148 -0.5429 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3044 -2.6318 -0.5490 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4846 1.5172 0.7559 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8954 0.7470 -1.7577 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8813 -0.2669 -0.6777 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7019 -1.0113 -1.7661 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0850 1.2687 1.1231 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7306 2.0878 0.3343 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4901 1.1224 1.8027 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 43 1 0 0 0 0
2 14 1 0 0 0 0
2 44 1 0 0 0 0
3 18 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 23 1 0 0 0 0
4 24 1 0 0 0 0
5 7 1 0 0 0 0
5 25 1 0 0 0 0
5 26 1 0 0 0 0
6 8 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 9 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 10 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 11 1 0 0 0 0
9 12 2 0 0 0 0
10 17 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 14 2 0 0 0 0
11 18 1 0 0 0 0
12 15 1 0 0 0 0
13 14 1 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
15 35 1 0 0 0 0
16 19 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 41 1 0 0 0 0
19 20 2 0 0 0 0
19 42 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-heptyl-3,6-dihydroxy-5-(3-methylbut-2-enyl)benzaldehyde
4.2 InChl
InChI=1S/C19H28O3/c1-4-5-6-7-8-9-16-17(13-20)19(22)15(12-18(16)21)11-10-14(2)3/h10,12-13,21-22H,4-9,11H2,1-3H3
4.3 InChlKey
RGRXZGKXEJHPQQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCC1=C(C=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
