3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 33 0 0 0 0 0 0 0999 V2000
-0.8982 -0.9696 0.6212 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4755 0.7678 -0.4450 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9063 0.9356 -0.6707 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6432 0.2456 0.3082 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9419 -0.4583 -0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4624 -0.7229 0.3040 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1284 0.5024 -0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1588 -0.0208 0.6574 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4177 -0.1799 -0.4862 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1439 -0.4961 0.3000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4889 0.8095 0.6295 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0486 -1.3262 -0.3516 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7563 1.2918 0.3028 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3160 -0.8439 -0.6784 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6698 0.4650 -0.3512 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4475 1.0699 -0.3885 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7520 0.6856 1.3070 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1295 -1.2976 0.5924 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8377 -0.8769 -1.0967 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6394 -1.5416 1.0125 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3633 -1.1953 -0.6814 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2520 0.9112 0.9590 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9387 1.3652 -0.7026 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0049 0.7851 -0.0720 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2239 0.4067 1.6647 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3377 -0.5554 -1.5109 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6716 -1.0173 0.1714 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8183 1.4758 1.1633 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7766 -2.3460 -0.6083 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5596 1.0744 0.4739 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0289 2.3103 0.5654 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0184 -1.4981 -1.1880 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4057 0.2309 -1.1183 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 10 1 0 0 0 0
2 9 1 0 0 0 0
2 30 1 0 0 0 0
3 15 1 0 0 0 0
3 33 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 16 1 0 0 0 0
4 17 1 0 0 0 0
5 7 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
6 8 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 9 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
11 13 1 0 0 0 0
11 28 1 0 0 0 0
12 14 2 0 0 0 0
12 29 1 0 0 0 0
13 15 2 0 0 0 0
13 31 1 0 0 0 0
14 15 1 0 0 0 0
14 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-(6-hydroxyhexoxy)phenol
4.2 InChl
InChI=1S/C12H18O3/c13-9-3-1-2-4-10-15-12-7-5-11(14)6-8-12/h5-8,13-14H,1-4,9-10H2
4.3 InChlKey
UVYBETTVKBAZFI-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1O)OCCCCCCO
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
