3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 37 0 1 0 0 0 0 0999 V2000
1.3785 1.3951 0.1910 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8621 -2.2387 -0.2720 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1106 -0.0180 -0.5847 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8846 -0.0319 0.0391 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6786 0.8847 -0.2363 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4246 0.4963 0.5376 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7552 -1.4154 -0.6116 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1662 0.6623 -0.4359 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0995 0.9069 0.2531 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8812 1.4109 -0.6012 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2213 -0.0943 1.1698 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5038 -0.0878 0.3778 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1829 0.9135 -0.5388 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5229 -0.5915 1.2322 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8605 -0.6076 0.4416 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7926 -0.5103 -0.5337 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1734 -1.0742 -0.4280 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9876 -0.1694 1.1237 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9273 1.9211 0.0284 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4566 0.9057 -1.3113 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1642 -0.5353 0.2741 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6131 0.5612 1.6153 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7106 -1.3289 -1.7027 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8493 -1.9238 -0.2694 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1492 0.8253 -1.5190 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0536 0.0676 -0.1960 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2858 1.6362 0.0511 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7273 -3.0950 -0.7125 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6372 2.1937 -1.3142 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5050 -0.4940 1.8712 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9174 1.3499 -1.2093 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7558 -1.3687 1.9563 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1263 -1.1275 1.3597 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5655 -0.0279 -1.4800 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3363 -1.8086 -1.2228 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3494 -1.5557 0.5391 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9975 -0.4133 -0.5321 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 9 1 0 0 0 0
2 7 1 0 0 0 0
2 28 1 0 0 0 0
3 17 1 0 0 0 0
3 37 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 18 1 0 0 0 0
5 6 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
10 13 1 0 0 0 0
10 29 1 0 0 0 0
11 14 2 0 0 0 0
11 30 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
15 16 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
17 35 1 0 0 0 0
17 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-4-[4-[(E)-3-hydroxyprop-1-enyl]phenoxy]-2-methylbutan-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/h2-7,12,15-16H,8-11H2,1H3/b3-2+/t12-/m0/s1
4.3 InChlKey
VMNOPCJJVMEHIS-JDGPPOGSSA-N
4.4 Canonical SMILES
C[C@@H](CCOC1=CC=C(C=C1)/C=C/CO)CO
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
