CAS号:36752-54-2-10-姜烯酚 - (10)-Shogaol-科华智慧

1. 主信息

英文名:	(10)-Shogaol
中文名:	10-姜烯酚
CAS编号:	36752-54-2
化学分子式：	C₂₁H₃₂O₃
化学分子量：	332.5 g/mol
SMILES：	CCCCCCCCCC=CC(=O)CCC1=CC(=C(C=C1)O)OC
来源：	姜生姜
结构类型：	简单酚类化合物
其它名称或标识：	(10)-shogaol 10-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%	2400	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 56 56 0 0 0 0 0 0 0999 V2000 -3.8599 -0.7569 -1.5287 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6479 1.3995 -1.5756 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6078 2.3898 0.8379 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9629 -2.5432 0.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6907 -1.2265 0.3498 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5072 -2.4845 0.5356 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1562 -1.3007 -0.0835 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2115 -3.8117 0.2852 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9399 -0.0144 0.1955 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6763 -3.7403 0.7211 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4079 -0.0228 -0.2376 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1238 1.2950 0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4250 -2.6950 -0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0627 -1.6680 0.5218 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4899 0.4555 0.4436 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9644 1.8244 0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8003 -0.6712 -0.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4783 1.9737 0.2298 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5865 1.6148 -0.7809 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9966 2.4706 1.4409 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2130 1.7531 -0.5808 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6230 2.6087 1.6411 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2688 2.2500 0.6302 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0743 0.9003 -2.7822 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4785 -3.3637 0.5830 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9975 -2.7611 -1.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1943 -0.4103 -0.1848 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6369 -0.9943 1.4201 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0101 -1.6655 0.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4716 -2.2445 1.6053 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2055 -1.5221 -1.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6477 -2.1335 0.4344 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1505 -4.0740 -0.7785 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2881 -4.6136 0.8419 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8920 0.2012 1.2705 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4317 0.8180 -0.3081 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7330 -3.5504 1.7998 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1506 -4.7126 0.5439 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9360 -0.8233 0.2937 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4668 -0.2588 -1.3068 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1662 1.2301 -0.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6439 2.1108 -0.5364 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1151 1.5467 1.0784 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4449 -2.8193 -1.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3567 0.3272 1.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5652 0.3801 0.2458 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0566 -1.5349 1.5976 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4970 2.6094 0.5646 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1944 1.9992 -1.0459 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0153 1.2473 -1.7064 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6816 2.7513 2.2365 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2613 2.9964 2.5896 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7547 2.7426 1.7323 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4710 -0.0347 -2.6128 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5389 1.6579 -3.2819 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9026 0.6654 -3.4587 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 21 1 0 0 0 0 2 24 1 0 0 0 0 3 23 1 0 0 0 0 3 53 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 5 7 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 8 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 9 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 10 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 11 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 13 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 12 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 14 2 0 0 0 0 13 44 1 0 0 0 0 14 17 1 0 0 0 0 14 47 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 18 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 50 1 0 0 0 0 20 22 2 0 0 0 0 20 51 1 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 22 52 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 24 56 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)tetradec-4-en-3-one

4.2 InChl

InChI=1S/C21H32O3/c1-3-4-5-6-7-8-9-10-11-12-19(22)15-13-18-14-16-20(23)21(17-18)24-2/h11-12,14,16-17,23H,3-10,13,15H2,1-2H3/b12-11+

4.3 InChlKey

FADFGCOCHHNRHF-VAWYXSNFSA-N

4.4 Canonical SMILES

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

4.5 lsomeric SMILES

CCCCCCCCC/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 24 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 6.06218 8.5 0 0
M  V30 2 C 5.19615 9 0 0
M  V30 3 C 4.33013 8.5 0 0
M  V30 4 C 4.33013 7.5 0 0
M  V30 5 C 3.4641 7 0 0
M  V30 6 C 3.4641 6 0 0
M  V30 7 C 2.59808 5.5 0 0
M  V30 8 C 2.59808 4.5 0 0
M  V30 9 C 1.73205 4 0 0
M  V30 10 C 1.73205 3 0 0
M  V30 11 C 0.866025 2.5 0 0
M  V30 12 C 0.866025 1.5 0 0
M  V30 13 O 9.4369e-15 1 0 0
M  V30 14 C 1.73205 1 0 0
M  V30 15 C 1.73205 -3.44169e-15 0 0
M  V30 16 C 0.866025 -0.5 0 0
M  V30 17 C 0.866025 -1.5 0 0
M  V30 18 C -2.55351e-15 -2 0 0
M  V30 19 C -0.866025 -1.5 0 0
M  V30 20 C -0.866025 -0.5 0 0
M  V30 21 C -0 -0 0 0
M  V30 22 O -1.73205 -2 0 0
M  V30 23 O -4.66294e-15 -3 0 0
M  V30 24 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 1 8 9
M  V30 9 1 9 10
M  V30 10 2 10 11
M  V30 11 1 11 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 21
M  V30 17 2 16 17
M  V30 18 1 17 18
M  V30 19 2 18 19
M  V30 20 1 18 23
M  V30 21 1 19 20
M  V30 22 1 19 22
M  V30 23 2 20 21
M  V30 24 1 23 24
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

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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