CAS号:22608-11-3-去甲氧基姜黄素 - Demethoxycurcumin-科华智慧

1. 主信息

英文名:	Demethoxycurcumin
中文名:	去甲氧基姜黄素
CAS编号:	22608-11-3
化学分子式：	C₂₀H₁₈O₅
化学分子量：	338.4 g/mol
SMILES：	COC1=C(C=CC(=C1)C=CC(=O)CC(=O)C=CC2=CC=C(C=C2)O)O
来源：	温郁金姜黄
结构类型：	其他酚类化合物
其它名称或标识：	4-hydroxycinnamoyl(feroyl)methane curcumin II demethoxy-curcumin demethoxycurcumin monodemethoxycurcumin

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%	240	点击购买	2-8℃	现货	-
科华智慧	50mg	HPLC≥98%	800	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 43 44 0 0 0 0 0 0 0999 V2000 -6.2670 -2.4219 -0.2225 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3460 -0.6110 0.1301 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4640 2.2333 -0.7432 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7324 1.7859 1.1982 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2944 -1.4840 -0.5571 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4610 0.7393 -0.2728 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7093 -0.6230 -0.3161 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5396 0.1398 -0.0965 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0193 -1.0829 -0.1811 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4865 1.6543 -0.0982 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0774 1.2257 -0.4165 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0628 -0.1741 -0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5658 0.0927 0.2676 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7963 1.1944 0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6225 1.0731 -0.3722 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9828 0.4799 -0.2098 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7822 0.7985 0.4691 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2362 0.6560 0.5616 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 0.1433 0.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6695 -1.2281 -0.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6865 0.8961 0.4015 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9284 -1.7604 -0.4151 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9456 0.3641 0.1232 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0665 -0.9644 -0.2852 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2305 -3.1264 1.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9267 -1.3590 -0.4743 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7795 -0.3497 -1.0471 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2372 -0.6278 0.6248 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2949 2.7234 -0.0624 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9803 2.2713 -0.6999 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6047 1.9073 0.1748 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0177 -0.5578 0.0991 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2385 1.5571 1.1706 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0154 -0.7356 -0.5078 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8144 -1.8900 -0.2305 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6086 1.9331 0.7171 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0101 -2.7980 -0.7279 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8284 0.9892 0.2258 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3542 -1.5793 0.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9592 -2.7128 1.7213 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2258 -3.0849 1.4496 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4852 -4.1721 0.8243 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1911 -2.4133 -0.8253 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 25 1 0 0 0 0 2 12 1 0 0 0 0 2 39 1 0 0 0 0 3 15 2 0 0 0 0 4 17 2 0 0 0 0 5 24 1 0 0 0 0 5 43 1 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 8 15 1 0 0 0 0 8 17 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 12 2 0 0 0 0 10 14 2 0 0 0 0 10 29 1 0 0 0 0 11 16 2 0 0 0 0 11 30 1 0 0 0 0 12 14 1 0 0 0 0 13 18 1 0 0 0 0 13 20 2 0 0 0 0 13 21 1 0 0 0 0 14 31 1 0 0 0 0 15 16 1 0 0 0 0 16 32 1 0 0 0 0 17 19 1 0 0 0 0 18 19 2 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 20 22 1 0 0 0 0 20 35 1 0 0 0 0 21 23 2 0 0 0 0 21 36 1 0 0 0 0 22 24 2 0 0 0 0 22 37 1 0 0 0 0 23 24 1 0 0 0 0 23 38 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione

4.2 InChl

InChI=1S/C20H18O5/c1-25-20-12-15(6-11-19(20)24)5-10-18(23)13-17(22)9-4-14-2-7-16(21)8-3-14/h2-12,21,24H,13H2,1H3/b9-4+,10-5+

4.3 InChlKey

HJTVQHVGMGKONQ-LUZURFALSA-N

4.4 Canonical SMILES

COC1=C(C=CC(=C1)C=CC(=O)CC(=O)C=CC2=CC=C(C=C2)O)O

4.5 lsomeric SMILES

COC1=C(C=CC(=C1)/C=C/C(=O)CC(=O)/C=C/C2=CC=C(C=C2)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C -6.06218 2.5 0 0
M  V30 2 O -6.06218 1.5 0 0
M  V30 3 C -5.19615 1 0 0
M  V30 4 C -4.33013 1.5 0 0
M  V30 5 C -3.4641 1 0 0
M  V30 6 C -3.4641 6.71685e-15 0 0
M  V30 7 C -4.33013 -0.5 0 0
M  V30 8 C -5.19615 6.96665e-15 0 0
M  V30 9 C -4.33013 -1.5 0 0
M  V30 10 C -3.4641 -2 0 0
M  V30 11 C -2.59808 -1.5 0 0
M  V30 12 O -1.73205 -2 0 0
M  V30 13 C -2.59808 -0.5 0 0
M  V30 14 C -1.73205 3.46945e-15 0 0
M  V30 15 O -0.866025 -0.5 0 0
M  V30 16 C -1.73205 1 0 0
M  V30 17 C -0.866025 1.5 0 0
M  V30 18 C 1.92058e-15 1 0 0
M  V30 19 C 0.866025 1.5 0 0
M  V30 20 C 1.73205 1 0 0
M  V30 21 C 1.73205 -3.02536e-15 0 0
M  V30 22 C 0.866025 -0.5 0 0
M  V30 23 C 0 -0 0 0
M  V30 24 O 2.59808 -0.5 0 0
M  V30 25 O -4.33013 2.5 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 8
M  V30 4 2 3 4
M  V30 5 1 4 5
M  V30 6 1 4 25
M  V30 7 2 5 6
M  V30 8 1 6 7
M  V30 9 2 7 8
M  V30 10 1 7 9
M  V30 11 2 9 10
M  V30 12 1 10 11
M  V30 13 2 11 12
M  V30 14 1 11 13
M  V30 15 1 13 14
M  V30 16 2 14 15
M  V30 17 1 14 16
M  V30 18 2 16 17
M  V30 19 1 17 18
M  V30 20 1 18 23
M  V30 21 2 18 19
M  V30 22 1 19 20
M  V30 23 2 20 21
M  V30 24 1 21 22
M  V30 25 1 21 24
M  V30 26 2 22 23
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
荜茇	Piperis Longi Fructus	-
莪术	Zedoray Rhizome	Rhizoma Curcumae
莪术油	Zedoray oil	Oleum Curcumae
核桃仁	English Walnut Seed	Semen Juglandis
姜黄	rhizome of Common Turmeric	Rhizoma Curcumae longae
蓬莪术	Curcuma zedoaria Rosc	-
娑罗子	Buckeye Seed	Semen Aesculi
郁金	Tuber - root of Common Turmeric	Radix Curcumae

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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