CAS号:36700-45-5-8-姜烯酚 - (8)-Shogaol-科华智慧

1. 主信息

英文名:	(8)-Shogaol
中文名:	8-姜烯酚
CAS编号:	36700-45-5
化学分子式：	C₁₉H₂₈O₃
化学分子量：	304.4 g/mol
SMILES：	CCCCCCCC=CC(=O)CCC1=CC(=C(C=C1)O)OC
来源：	姜
结构类型：	简单酚类化合物
其它名称或标识：	(8)-shogaol 8-shogaol

2. 供应商与价格

供应商	包装规格	含量	价格(元)	购买	环境要求	货期	说明
科华智慧	20mg	HPLC≥98%	2800	点击购买	2-8℃	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 50 50 0 0 0 0 0 0 0999 V2000 -2.8352 1.6329 -1.5474 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7843 -1.8926 -1.4744 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1904 -3.2913 0.8933 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8516 2.1013 0.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2669 1.7736 0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4867 3.5837 0.3994 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7104 0.3183 0.2297 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0349 3.8805 0.7941 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1468 0.0069 -0.1967 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9657 3.1094 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5642 -1.4294 0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7824 -0.7747 -0.1037 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8432 0.6661 0.4032 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8800 2.2990 0.5299 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4552 -1.4449 0.1588 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8506 1.5562 -0.3209 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4328 -1.3620 -0.7866 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2514 -2.1467 1.3468 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2065 -1.9808 -0.5437 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0252 -2.7658 1.5895 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0027 -2.6828 0.6443 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4949 -1.1569 -2.6614 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7516 1.8033 1.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1520 1.4808 -0.0368 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9760 2.4194 0.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3482 2.0368 -1.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1571 4.1843 1.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6517 3.9033 -0.6374 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0256 -0.3298 -0.3311 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5926 0.0488 1.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1567 4.9509 0.6524 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0935 3.6780 1.8646 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8338 0.6802 0.3296 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2580 0.2132 -1.2676 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9239 3.2478 -1.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5953 -1.5956 -0.2481 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9182 -2.1322 -0.4565 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5047 -1.6548 1.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9985 -0.8086 -1.1795 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5809 -1.3573 0.3734 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6620 0.6922 1.4836 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8424 1.0837 0.2346 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9345 2.1596 1.6037 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6493 -0.8150 -1.6972 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0396 -2.2163 2.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8797 -3.3088 2.5195 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1489 -3.7263 1.7623 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 -1.6239 -3.2405 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2957 -0.1018 -2.4437 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3943 -1.1867 -3.2854 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 19 1 0 0 0 0 2 22 1 0 0 0 0 3 21 1 0 0 0 0 3 47 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 14 2 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 16 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 16 1 0 0 0 0 14 43 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 17 19 1 0 0 0 0 17 44 1 0 0 0 0 18 20 2 0 0 0 0 18 45 1 0 0 0 0 19 21 2 0 0 0 0 20 21 1 0 0 0 0 20 46 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(E)-1-(4-hydroxy-3-methoxyphenyl)dodec-4-en-3-one

4.2 InChl

InChI=1S/C19H28O3/c1-3-4-5-6-7-8-9-10-17(20)13-11-16-12-14-18(21)19(15-16)22-2/h9-10,12,14-15,21H,3-8,11,13H2,1-2H3/b10-9+

4.3 InChlKey

LGZSMXJRMTYABD-MDZDMXLPSA-N

4.4 Canonical SMILES

CCCCCCCC=CC(=O)CCC1=CC(=C(C=C1)O)OC

4.5 lsomeric SMILES

CCCCCCC/C=C/C(=O)CCC1=CC(=C(C=C1)O)OC

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 5.19615 7 0 0
M  V30 2 C 4.33013 7.5 0 0
M  V30 3 C 3.4641 7 0 0
M  V30 4 C 3.4641 6 0 0
M  V30 5 C 2.59808 5.5 0 0
M  V30 6 C 2.59808 4.5 0 0
M  V30 7 C 1.73205 4 0 0
M  V30 8 C 1.73205 3 0 0
M  V30 9 C 0.866025 2.5 0 0
M  V30 10 C 0.866025 1.5 0 0
M  V30 11 O -1.66533e-16 1 0 0
M  V30 12 C 1.73205 1 0 0
M  V30 13 C 1.73205 5.55112e-16 0 0
M  V30 14 C 0.866025 -0.5 0 0
M  V30 15 C 0.866025 -1.5 0 0
M  V30 16 C 0 -2 0 0
M  V30 17 C -0.866025 -1.5 0 0
M  V30 18 C -0.866025 -0.5 0 0
M  V30 19 C -0 -0 0 0
M  V30 20 O -1.73205 -2 0 0
M  V30 21 O 0 -3 0 0
M  V30 22 C -0.866025 -3.5 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 2 8 9
M  V30 9 1 9 10
M  V30 10 2 10 11
M  V30 11 1 10 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 19
M  V30 15 2 14 15
M  V30 16 1 15 16
M  V30 17 2 16 17
M  V30 18 1 16 21
M  V30 19 1 17 18
M  V30 20 1 17 20
M  V30 21 2 18 19
M  V30 22 1 21 22
M  V30 END BOND
M  V30 END CTAB
M  END

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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)

补充中

5.4 红外光谱(IR)

补充中

5.5 紫外/可见光谱(UV/Vis)

补充中

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6. 相关药材

中文名称	英文名称	拉丁文名称
生姜	Fresh Ginger	Rhizoma Zingiberis Recens

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7. 相关靶点

基因靶点

靶点位置

参考文献

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8. 相关疾病

疾病名称

疾病类型