3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 32 0 1 0 0 0 0 0999 V2000
1.7182 -2.8274 -0.0089 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.4741 1.8038 0.8762 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2483 0.6878 -0.6844 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3045 0.8245 0.4869 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4017 0.0131 -0.4481 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7166 1.0554 -0.0775 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9840 -0.2226 0.1251 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4818 -0.2109 -0.3973 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9581 0.6874 -0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1573 -1.4552 0.9713 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7038 -1.2014 0.7118 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3647 0.6402 0.4287 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9558 -0.4411 -1.6324 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6077 0.6464 -0.2726 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8449 1.8016 0.6889 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3716 0.3377 1.4688 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8520 -0.9576 -0.6864 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3175 0.5405 -1.4078 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6349 1.6825 -0.9742 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7197 1.5663 -0.6763 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8693 -1.3077 1.7878 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2094 -1.7429 1.4380 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7523 -1.6146 1.0598 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2077 -0.7242 1.5582 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3283 -2.0425 0.3914 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9989 2.6361 1.0407 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5376 1.5129 1.0691 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5736 -0.2608 1.0114 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8028 0.2687 -2.4385 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5069 -1.3457 -1.8672 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2389 0.6954 -1.1639 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8209 -0.2887 0.2544 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8412 1.5024 0.3679 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
2 6 1 0 0 0 0
2 26 1 0 0 0 0
3 12 1 0 0 0 0
3 14 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 15 1 0 0 0 0
4 16 1 0 0 0 0
5 7 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
6 8 1 0 0 0 0
6 19 1 0 0 0 0
7 9 2 0 0 0 0
7 10 1 0 0 0 0
8 11 1 0 0 0 0
8 13 2 0 0 0 0
9 12 1 0 0 0 0
9 20 1 0 0 0 0
10 21 1 0 0 0 0
10 22 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,6Z)-6-(chloromethyl)-8-methoxy-2-methylocta-1,6-dien-3-ol
4.2 InChl
InChI=1S/C11H19ClO2/c1-9(2)11(13)5-4-10(8-12)6-7-14-3/h6,11,13H,1,4-5,7-8H2,2-3H3/b10-6-/t11-/m0/s1
4.3 InChlKey
ORTLPYMSRXBBBT-YAEJEKNGSA-N
4.4 Canonical SMILES
CC(=C)[C@H](CC/C(=C/COC)/CCl)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
