CAS号:36062-05-2-六氢姜黄素 - Hexahydrocurcumin-科华智慧

1. 主信息

英文名:	Hexahydrocurcumin
中文名:	六氢姜黄素
CAS编号:	36062-05-2
化学分子式：	C₂₁H₂₆O₆
化学分子量：	374.4 g/mol
SMILES：	COC1=C(C=CC(=C1)CCC(CC(=O)CCC2=CC(=C(C=C2)O)OC)O)O
来源：	-
结构类型：	其他酚类化合物
其它名称或标识：	hexahydrocurcumin

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	5mg	HPLC≥98%	3712	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 53 54 0 1 0 0 0 0 0999 V2000 -1.3404 -0.9128 -2.0304 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2298 0.8155 -2.2163 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5510 -1.8202 0.9828 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6475 -1.8701 0.4292 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5996 0.6445 1.7263 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5994 0.2812 1.9099 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2732 0.2233 -1.1714 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5749 0.3166 -0.3668 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0258 0.1340 -0.2889 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8082 0.3844 -1.2755 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2533 0.4901 -1.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5495 0.3762 -0.2407 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0851 0.4500 -0.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7921 0.7679 -1.0421 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0745 0.6345 -0.2557 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7399 -0.7257 -0.1094 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6114 1.6868 -0.1028 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7813 -0.5679 -0.2724 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9208 -0.6649 0.6306 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5522 1.7140 0.4874 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7925 1.7476 0.6368 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4472 0.5718 1.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9661 -0.6907 0.4537 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7366 1.5910 1.2138 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4437 0.3887 1.1967 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9474 -3.0420 0.5621 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0915 -2.9238 -0.3549 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2164 1.1098 -1.8150 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5420 1.1949 0.2896 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6599 -0.5662 0.2807 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1089 0.8341 0.5497 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0882 -0.8834 0.1014 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7421 1.2616 -1.9319 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8494 -0.4850 -1.9433 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6388 -0.6612 0.1026 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4592 1.0181 0.6434 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6926 1.8010 -1.4009 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8589 0.1560 -1.9515 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5278 -0.9274 -2.5640 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2821 -1.6570 -0.4256 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1093 2.6096 -0.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3595 -1.3722 -0.8657 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0091 2.6551 0.5096 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1912 2.7178 0.9212 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0971 2.4398 1.7889 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8112 1.5793 1.8919 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5810 -3.8567 0.9281 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9595 -3.1811 1.0142 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9229 -3.1255 -0.5298 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7731 1.1255 2.3605 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7624 -3.7841 -0.2597 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0596 -2.6626 -1.4182 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1148 -3.2397 0.0274 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 39 1 0 0 0 0 2 11 2 0 0 0 0 3 19 1 0 0 0 0 3 26 1 0 0 0 0 4 23 1 0 0 0 0 4 27 1 0 0 0 0 5 22 1 0 0 0 0 5 46 1 0 0 0 0 6 25 1 0 0 0 0 6 50 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 13 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 12 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 18 2 0 0 0 0 15 20 1 0 0 0 0 16 19 1 0 0 0 0 16 40 1 0 0 0 0 17 21 2 0 0 0 0 17 41 1 0 0 0 0 18 23 1 0 0 0 0 18 42 1 0 0 0 0 19 22 2 0 0 0 0 20 24 2 0 0 0 0 20 43 1 0 0 0 0 21 22 1 0 0 0 0 21 44 1 0 0 0 0 23 25 2 0 0 0 0 24 25 1 0 0 0 0 24 45 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)heptan-3-one

4.2 InChl

InChI=1S/C21H26O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h5-6,9-12,16,22,24-25H,3-4,7-8,13H2,1-2H3

4.3 InChlKey

RSAHICAPUYTWHW-UHFFFAOYSA-N

4.4 Canonical SMILES

COC1=C(C=CC(=C1)CCC(CC(=O)CCC2=CC(=C(C=C2)O)OC)O)O

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 28 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 6.9282 -4 0 0
M  V30 2 O 6.9282 -3 0 0
M  V30 3 C 6.06218 -2.5 0 0
M  V30 4 C 5.19615 -3 0 0
M  V30 5 C 4.33013 -2.5 0 0
M  V30 6 C 4.33013 -1.5 0 0
M  V30 7 C 5.19615 -1 0 0
M  V30 8 C 6.06218 -1.5 0 0
M  V30 9 C 5.19615 3.88578e-15 0 0
M  V30 10 C 4.33013 0.5 0 0
M  V30 11 C 3.4641 1.9984e-15 0 0
M  V30 12 C 2.59808 0.5 0 0
M  V30 13 C 1.73205 5.55112e-16 0 0
M  V30 14 O 0.866025 0.5 0 0
M  V30 15 C 1.73205 -1 0 0
M  V30 16 C 0.866025 -1.5 0 0
M  V30 17 C 3.38902e-16 -1 0 0
M  V30 18 C -0.866025 -1.5 0 0
M  V30 19 C -1.73205 -1 0 0
M  V30 20 C -1.73205 -5.55112e-16 0 0
M  V30 21 C -0.866025 0.5 0 0
M  V30 22 C -0 -0 0 0
M  V30 23 O -2.59808 0.5 0 0
M  V30 24 O -2.59808 -1.5 0 0
M  V30 25 C -3.4641 -1 0 0
M  V30 26 O 3.4641 -1 0 0
M  V30 27 O 5.19615 -4 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 27
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 1 9 10
M  V30 12 1 10 11
M  V30 13 1 11 12
M  V30 14 1 11 26
M  V30 15 1 12 13
M  V30 16 2 13 14
M  V30 17 1 13 15
M  V30 18 1 15 16
M  V30 19 1 16 17
M  V30 20 1 17 22
M  V30 21 2 17 18
M  V30 22 1 18 19
M  V30 23 2 19 20
M  V30 24 1 19 24
M  V30 25 1 20 21
M  V30 26 1 20 23
M  V30 27 2 21 22
M  V30 28 1 24 25
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
北五味子	Schisandrae Chinensis Fructus	-
豆蔻	Round Cardamon Fruit	Fructus Amomi Rotundus
干姜	Dried Ginger	Rhizoma Zingiberis
高良姜	Alpiniae Officirum Rhizome	-
核桃仁	English Walnut Seed	Semen Juglandis
姜黄	rhizome of Common Turmeric	Rhizoma Curcumae longae
生姜	Fresh Ginger	Rhizoma Zingiberis Recens
五味子	Chinese Magnoliavine Equivalent plant: Schisandra	Schisandra chinensis

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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