3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 37 0 0 0 0 0 0 0999 V2000
1.3886 -0.6015 -0.4657 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1548 0.6344 -1.1516 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9352 -0.1764 -0.9070 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0630 -0.0665 0.8851 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9417 0.2077 -0.3416 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6221 -0.2079 0.5277 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1028 -1.4620 0.2068 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7937 0.9142 0.5152 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4047 0.4004 0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0652 -0.4711 -0.1371 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7548 -1.5940 -0.1265 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4457 0.7822 0.1816 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2912 0.3214 0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8481 0.2821 0.1594 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6420 -0.3164 0.2057 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1711 -0.4269 0.2655 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9418 1.7803 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1832 0.7439 1.6159 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4105 -0.9747 1.3945 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8562 -0.6151 -1.0634 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5838 1.0991 -0.8734 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7383 -2.3436 0.2113 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1884 1.8978 0.7565 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8061 -0.4938 0.5186 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5388 1.2523 0.7065 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3542 -2.5724 -0.3762 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1579 1.6841 0.1593 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9899 0.5608 1.1604 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3096 1.2262 -0.4823 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6344 -1.3972 0.3460 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7284 -0.0661 1.1363 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0388 -1.5092 0.3643 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0149 2.3073 0.2577 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7002 2.1747 0.7032 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2345 2.0463 -1.0035 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8115 1.4469 -1.5610 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7842 -0.6377 -0.7981 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 13 1 0 0 0 0
2 9 1 0 0 0 0
2 36 1 0 0 0 0
3 16 1 0 0 0 0
3 37 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 18 1 0 0 0 0
4 19 1 0 0 0 0
5 9 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
7 11 1 0 0 0 0
7 22 1 0 0 0 0
8 12 2 0 0 0 0
8 23 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
11 26 1 0 0 0 0
12 27 1 0 0 0 0
13 15 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
15 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
4. 国际命名与标识
4.1 IUPAC Name
(E)-4-[4-(3-hydroxypropyl)phenoxy]-2-methylbut-2-en-1-ol
4.2 InChl
InChI=1S/C14H20O3/c1-12(11-16)8-10-17-14-6-4-13(5-7-14)3-2-9-15/h4-8,15-16H,2-3,9-11H2,1H3/b12-8+
4.3 InChlKey
GAXDMZRXKOERED-XYOKQWHBSA-N
4.4 Canonical SMILES
CC(=CCOC1=CC=C(C=C1)CCCO)CO
4.5 lsomeric SMILES
C/C(=C\COC1=CC=C(C=C1)CCCO)/CO
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
