3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 52 0 0 0 0 0 0 0999 V2000
-2.6674 1.5850 -0.6967 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6760 1.5918 0.6951 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9897 -2.8008 0.5328 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9845 -2.8079 -0.5307 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7599 -0.2994 0.3245 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7586 -0.3001 -0.3221 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9238 -0.8798 -0.4805 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9248 -0.8769 0.4821 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7550 0.4079 -0.5822 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7580 0.4141 0.5839 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9456 -1.5578 0.4296 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9423 -1.5618 -0.4276 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5726 0.9523 0.2068 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5733 0.9551 -0.2041 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0857 -2.1753 -0.3675 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0847 -2.1759 0.3691 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3502 1.5866 -0.3536 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3494 1.5901 0.3495 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3708 1.5837 -1.3469 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9789 1.5853 -0.9953 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9799 1.5911 0.9912 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3700 1.5928 1.3427 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2585 -1.1054 0.8738 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1432 0.4093 1.0687 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2541 -1.1090 -0.8645 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1400 0.4034 -1.0722 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4141 -0.0803 -1.0492 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5394 -1.6051 -1.2079 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4181 -0.0746 1.0440 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5423 -1.5973 1.2154 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2421 1.2293 -1.1224 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3887 -0.2820 -1.3529 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2483 1.2382 1.1170 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3938 -0.2706 1.3602 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4604 -2.3377 1.0299 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3524 -0.8361 1.1489 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4539 -2.3448 -1.0213 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3475 -0.8450 -1.1528 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9168 1.6889 0.9418 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0984 0.1099 0.7271 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9171 1.6853 -0.9458 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0985 0.1092 -0.7183 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7106 -2.9314 -1.0645 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6283 -1.4092 -0.9305 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7112 -2.9274 1.0721 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6302 -1.4071 0.9256 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6541 1.5860 -2.3960 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7089 1.6109 -1.7989 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7096 1.6215 1.7949 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6535 1.6023 2.3916 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7050 -3.1849 -0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7013 -3.1897 0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 17 1 0 0 0 0
2 14 1 0 0 0 0
2 18 1 0 0 0 0
3 15 1 0 0 0 0
3 51 1 0 0 0 0
4 16 1 0 0 0 0
4 52 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 11 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 12 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 13 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 14 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 15 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 16 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 19 2 0 0 0 0
17 21 1 0 0 0 0
18 20 2 0 0 0 0
18 22 1 0 0 0 0
19 20 1 0 0 0 0
19 47 1 0 0 0 0
20 48 1 0 0 0 0
21 22 2 0 0 0 0
21 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
6-[4-(6-hydroxyhexoxy)phenoxy]hexan-1-ol
4.2 InChl
InChI=1S/C18H30O4/c19-13-5-1-3-7-15-21-17-9-11-18(12-10-17)22-16-8-4-2-6-14-20/h9-12,19-20H,1-8,13-16H2
4.3 InChlKey
LWKAKESMVNKWOA-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1OCCCCCCO)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
