3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 38 0 0 0 0 0 0 0999 V2000
2.4647 0.9632 0.6895 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9742 -0.6224 -0.0488 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3889 -0.9864 -0.8725 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4724 1.0255 -0.6622 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1058 -0.1914 0.5039 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4091 0.5411 0.1812 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0888 0.7593 0.4712 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6081 -0.4024 0.2468 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3954 0.0296 0.7494 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9040 0.3101 -0.1138 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6874 0.4792 0.3017 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0345 -0.8427 0.5809 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5840 1.3085 -0.3718 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2140 -0.1286 -0.3489 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2784 -1.3351 0.1863 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8280 0.8161 -0.7664 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1752 -0.5058 -0.4874 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2377 -1.2178 -0.2392 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1784 -0.6539 1.4958 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9536 -1.0012 -0.2200 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3417 0.9827 -0.8206 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5535 1.3663 0.8892 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0440 1.5626 1.2066 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1522 1.2548 -0.5058 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6972 -0.8351 1.2511 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4609 -1.2509 -0.4331 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5052 -0.7603 -0.0051 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3684 -0.4221 1.7478 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8379 0.7181 -1.1293 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0899 1.1295 0.5906 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3773 -1.5129 1.1270 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3187 2.3390 -0.5919 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5462 -2.3639 0.4115 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5175 1.4724 -1.2905 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0054 -2.0170 -0.9475 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2249 -0.8137 -0.4812 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2601 -1.6033 0.7832 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8792 -0.2783 -1.3245 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 11 1 0 0 0 0
2 10 1 0 0 0 0
2 14 1 0 0 0 0
3 17 1 0 0 0 0
3 38 1 0 0 0 0
4 14 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 8 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 9 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 10 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
12 15 1 0 0 0 0
12 31 1 0 0 0 0
13 16 2 0 0 0 0
13 32 1 0 0 0 0
14 18 1 0 0 0 0
15 17 2 0 0 0 0
15 33 1 0 0 0 0
16 17 1 0 0 0 0
16 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-(4-hydroxyphenoxy)hexyl acetate
4.2 InChl
InChI=1S/C14H20O4/c1-12(15)17-10-4-2-3-5-11-18-14-8-6-13(16)7-9-14/h6-9,16H,2-5,10-11H2,1H3
4.3 InChlKey
JQLYULMOHCBUOD-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)OCCCCCCOC1=CC=C(C=C1)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
