CAS号:458-37-7-姜黄素 - Curcumin-科华智慧

1. 主信息

英文名:	Curcumin
中文名:	姜黄素
CAS编号:	458-37-7
化学分子式：	C₂₁H₂₀O₆
化学分子量：	368.4 g/mol
SMILES：	COC1=C(C=CC(=C1)C=CC(=O)CC(=O)C=CC2=CC(=C(C=C2)O)OC)O
来源：	温郁金姜黄莪术
结构类型：	其他酚类化合物
其它名称或标识：	1,6-Heptadiene-3,5-dione, 1,7-bis(4-hydroxy-3-methoxyphenyl)-, (E,E)- Curcumin Curcumin Phytosome Diferuloylmethane Mervia

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%	60	点击购买	2-8℃	现货	-
科华智慧	500mg	HPLC≥98%	1600	点击购买	2-8℃	现货	-
科华智慧	1g	HPLC≥98%	2560	点击购买	2-8℃	现货	-
科华智慧	5g	95%(HPLC)	40	点击购买	2-8℃	现货	-
科华智慧	25g	95%(HPLC)	96	点击购买	2-8℃	现货	-
科华智慧	100g	95%(HPLC)	352	点击购买	2-8℃	现货	-
科华智慧	500g	95%(HPLC)	960	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 47 48 0 0 0 0 0 0 0999 V2000 7.4029 -1.3263 0.7759 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3871 -1.1972 -1.0249 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3135 -3.3404 -0.7995 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4431 -1.9508 1.6498 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0774 3.9183 0.0082 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7337 2.0147 -1.5497 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2152 0.1624 -0.1618 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1499 0.0187 0.1151 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0325 2.7881 0.6005 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4636 0.0090 0.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2198 -0.2584 -0.7203 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1754 -1.1716 0.2058 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3336 -0.9225 -0.2061 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6591 -0.8321 -0.9499 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1632 -0.3500 1.4506 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4633 1.4098 0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9736 0.7211 -0.4274 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6288 -2.1824 -0.5851 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3619 -1.3004 1.1364 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4750 2.8559 0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9161 2.0663 -0.3361 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3707 -2.0125 -1.1631 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2767 -1.0140 1.9646 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1398 1.5414 -0.1041 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0693 1.3763 0.3142 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8896 -0.2460 1.5698 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2788 -0.7771 -2.3836 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3396 3.8125 0.7159 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0292 2.3169 1.5899 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8387 0.8262 1.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1448 0.0602 -1.7545 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6936 -0.7339 -1.4362 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3333 -0.1676 2.1258 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0582 2.2679 0.3672 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8704 0.6886 -1.5096 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9419 -2.7946 -1.7839 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2841 -1.3074 3.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4908 0.7093 -0.3479 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1353 1.4686 1.3916 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1616 -3.2862 -0.3257 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2855 -2.1323 2.5922 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2578 -0.0732 2.4478 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0337 0.6611 0.9731 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8763 -0.5400 1.9427 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4576 -1.2860 -2.8996 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2124 0.3132 -2.4653 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2037 -1.0768 -2.8876 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 26 1 0 0 0 0 2 13 1 0 0 0 0 2 27 1 0 0 0 0 3 18 1 0 0 0 0 3 40 1 0 0 0 0 4 19 1 0 0 0 0 4 41 1 0 0 0 0 5 20 2 0 0 0 0 6 21 2 0 0 0 0 7 10 2 0 0 0 0 7 14 1 0 0 0 0 7 16 1 0 0 0 0 8 11 2 0 0 0 0 8 15 1 0 0 0 0 8 17 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 12 18 2 0 0 0 0 13 19 2 0 0 0 0 14 22 2 0 0 0 0 14 32 1 0 0 0 0 15 23 2 0 0 0 0 15 33 1 0 0 0 0 16 24 2 0 0 0 0 16 34 1 0 0 0 0 17 25 2 0 0 0 0 17 35 1 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 25 39 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

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

4.2 InChl

InChI=1S/C21H20O6/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/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+

4.3 InChlKey

VFLDPWHFBUODDF-FCXRPNKRSA-N

4.4 Canonical SMILES

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

4.5 lsomeric SMILES

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

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 28 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 7.82707e-15 0 0
M  V30 7 C -4.33013 -0.5 0 0
M  V30 8 C -5.19615 7.52176e-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 3.80251e-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 2.11288e-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 -3.35842e-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 2.59808 1.5 0 0
M  V30 26 C 3.4641 1 0 0
M  V30 27 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 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 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 20 25
M  V30 25 1 21 22
M  V30 26 1 21 24
M  V30 27 2 22 23
M  V30 28 1 25 26
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
白鲳	Drug Sweetflag	Acorus calamus
草果	Tsaoko	Fructus tsaoko
大枣	Jujube Chinese date	Fructus Zizyphi Jujubae
当归	root of Chinese Angelica	Radix Angelicae sinensis
莪术	Zedoray Rhizome	Rhizoma Curcumae
高良姜	Alpiniae Officirum Rhizome	-
广西莪术	Kwangsi Turmeric	Curcuma kwangsiensis
核桃仁	English Walnut Seed	Semen Juglandis
黄根姜黄	Xanthorrhiza Turmeric	Curcuma xanthorrhiza
姜黄	rhizome of Common Turmeric	Rhizoma Curcumae longae

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7. 相关靶点

基因靶点	靶点位置	参考文献
ABCG2	4q22.1	22300367
ADAM17	2p25.1	23548270
AGER	6p21.32	22352842
AGER	6p21.32	22452372
AKR1B1	7q33	22258452
Akr1b3	6 14.87 cM\|6 B1	22258452
Akr1b7	6 B1\|6 14.95 cM	22258452
Akr1b8	6 B1\|6 14.91 cM	22258452
AKT1	14q32.33	21317920
AKT1	14q32.33	22387197

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8. 相关疾病

疾病名称	疾病类型	参考文献
Acute kidney injury	disease	31034781
Adenocarcinoma	group	25499851
Adenomatous Polyposis Coli	disease	20971552
Alzheimer's Disease	disease	30951849
Alzheimer's Disease	disease	30610916
Anxiety	disease	30542090
Anxiety Disorders	group	30542090
Arthritis, Experimental	disease	29306322
Arthritis, Experimental	disease	25836921
Atherosclerosis	disease	28739530

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