3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 41 0 0 0 0 0 0 0999 V2000
0.1147 -2.2070 0.0821 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9613 4.0639 0.3166 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9776 -0.1501 0.6162 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0767 -0.1480 -0.6555 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0715 -0.8452 0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0627 -0.8791 1.3379 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2198 -0.8814 -1.3112 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0215 1.2423 0.5475 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0325 1.2446 -0.7244 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0164 1.9397 -0.1229 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0391 -1.5510 0.4047 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2220 -1.3878 -0.3124 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1558 -1.0333 -0.1421 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3046 -0.7485 0.1702 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0611 3.3917 -0.1940 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0872 -1.7627 -1.0680 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5686 0.3818 0.1653 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6381 0.6437 -0.2967 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2711 -1.3135 1.1720 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5775 -0.2214 2.0475 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6175 -1.6482 1.9839 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8430 -1.7180 -1.9134 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6973 -0.2443 -2.0645 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8359 1.7820 1.0237 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8100 1.7914 -1.2515 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7913 -2.5818 0.1531 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0381 -2.3970 0.0539 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8372 -2.5781 -0.4438 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7623 3.8868 -0.7365 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7396 -2.7816 -1.2679 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1584 -1.2395 -2.0269 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0879 -1.8304 -0.6297 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6217 0.4023 0.4684 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0116 0.8615 0.9699 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4632 1.0020 -0.7312 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0439 1.0115 -1.1325 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6835 0.6824 -0.6237 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5180 1.3502 0.5317 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9819 -2.3219 1.4858 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3065 -0.6823 2.0656 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2767 -1.3720 0.7433 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 28 1 0 0 0 0
2 15 2 0 0 0 0
3 5 2 0 0 0 0
3 6 1 0 0 0 0
3 8 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 9 2 0 0 0 0
6 11 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 12 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 10 2 0 0 0 0
8 24 1 0 0 0 0
9 10 1 0 0 0 0
9 25 1 0 0 0 0
10 15 1 0 0 0 0
11 13 2 0 0 0 0
11 26 1 0 0 0 0
12 14 2 0 0 0 0
12 27 1 0 0 0 0
13 16 1 0 0 0 0
13 17 1 0 0 0 0
14 18 1 0 0 0 0
14 19 1 0 0 0 0
15 29 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-hydroxy-3,5-bis(3-methylbut-2-enyl)benzaldehyde
4.2 InChl
InChI=1S/C17H22O2/c1-12(2)5-7-15-9-14(11-18)10-16(17(15)19)8-6-13(3)4/h5-6,9-11,19H,7-8H2,1-4H3
4.3 InChlKey
OHVUELCNFASQGY-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=CC(=CC(=C1O)CC=C(C)C)C=O)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
