CAS号:550-24-3-恩贝酸 - Embelin-科华智慧

1. 主信息

英文名:	Embelin
中文名:	恩贝酸
CAS编号:	550-24-3
化学分子式：	C₁₇H₂₆O₄
化学分子量：	294.4 g/mol
SMILES：	CCCCCCCCCCCC1=C(C(=O)C=C(C1=O)O)O
来源：	酸藤子
结构类型：	醌类
其它名称或标识：	2,5-dihydroxy-3-undecyl-1,4-benzoquinone embelin potassium embelate

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≥97%	320	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 47 0 0 0 0 0 0 0999 V2000 3.5776 2.5016 -0.3539 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2965 -2.2320 -0.6202 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7262 -2.6006 0.6464 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0006 2.0909 0.9063 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0041 0.1358 -0.6292 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1701 0.0914 0.3599 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6572 0.1163 0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5161 0.0771 -0.3666 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4931 0.1949 -0.8932 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6816 -0.0011 0.6223 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8828 0.1482 -0.2213 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0257 -0.0487 -0.1081 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0450 0.2016 -1.2142 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2252 -0.1517 0.8361 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3666 0.1419 -0.5232 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5650 -0.1732 0.1164 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0568 1.2248 -0.1342 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9084 -1.2255 -0.2739 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2179 -1.3397 0.4114 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3677 1.1021 0.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8921 -0.2540 0.7922 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0652 -0.7219 -1.3100 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0794 1.0419 -1.2427 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0831 -0.8038 0.9877 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1210 0.9603 1.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5999 0.9605 0.7946 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5724 -0.8015 0.6912 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6133 0.9809 -0.9801 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5555 -0.7820 -1.0475 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5693 -0.6362 -1.6055 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5754 1.1203 -1.4767 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6577 0.8671 1.2918 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5751 -0.8956 1.2478 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9609 0.9865 0.4832 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9517 -0.7697 0.3765 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1320 0.8514 -0.7263 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0366 -0.9058 -0.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9672 1.1238 -1.8046 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9524 -0.6091 -1.9473 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2126 0.6955 1.5322 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1335 -1.0614 1.4414 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6291 -1.0293 -0.5625 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7082 0.7408 -0.4686 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3838 -0.2480 0.8386 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8508 -0.3344 1.2935 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2314 3.1260 0.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0859 -3.2428 0.2942 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 46 1 0 0 0 0 2 18 2 0 0 0 0 3 19 1 0 0 0 0 3 47 1 0 0 0 0 4 20 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 14 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 15 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 16 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 19 21 2 0 0 0 0 20 21 1 0 0 0 0 21 45 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

2,5-dihydroxy-3-undecylcyclohexa-2,5-diene-1,4-dione

4.2 InChl

InChI=1S/C17H26O4/c1-2-3-4-5-6-7-8-9-10-11-13-16(20)14(18)12-15(19)17(13)21/h12,18,21H,2-11H2,1H3

4.3 InChlKey

IRSFLDGTOHBADP-UHFFFAOYSA-N

4.4 Canonical SMILES

CCCCCCCCCCCC1=C(C(=O)C=C(C1=O)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 21 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 3.4641 -9 0 0
M  V30 2 C 4.33013 -8.5 0 0
M  V30 3 C 4.33013 -7.5 0 0
M  V30 4 C 3.4641 -7 0 0
M  V30 5 C 3.4641 -6 0 0
M  V30 6 C 2.59808 -5.5 0 0
M  V30 7 C 2.59808 -4.5 0 0
M  V30 8 C 1.73205 -4 0 0
M  V30 9 C 1.73205 -3 0 0
M  V30 10 C 0.866025 -2.5 0 0
M  V30 11 C 0.866025 -1.5 0 0
M  V30 12 C -2.77556e-16 -1 0 0
M  V30 13 C -0.866025 -1.5 0 0
M  V30 14 C -1.73205 -1 0 0
M  V30 15 O -2.59808 -1.5 0 0
M  V30 16 C -1.73205 -1.11022e-16 0 0
M  V30 17 C -0.866025 0.5 0 0
M  V30 18 C 0 0 0 0
M  V30 19 O 0.866025 0.5 0 0
M  V30 20 O -0.866025 1.5 0 0
M  V30 21 O -0.866025 -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 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 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 18
M  V30 13 2 12 13
M  V30 14 1 13 14
M  V30 15 1 13 21
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 17 20
M  V30 21 2 18 19
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
矮地茶	Japanese Ardisia Herb	Ardisiae japonicae
矮紫金牛	Low Ardisia	Ardisia humilis
粗壮酸藤子	Robost Embelia	Embelia robusta
鸡矢藤	Paederiae Scandentis Herba	-
蜡烛果	Corniculate Aegiceras	Aegiceras corniculatum
绿豆	mung bean	Semen Phaseoli Radiati
马桂花	Manynerve Embelia	Embelia oblongifolia
麦角	Ergot	Claviceps purpurea
牵牛子	Pharbitis seed	Semen Pharbitidis
肉桂	Cassia Bark	Cortex Cinmomi

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7. 相关靶点

基因靶点	靶点位置	参考文献
ARG1	6q23.2	30377563
CASP3	4q35.1	21565443
CASP3	4q35.1	21709246
CEBPB	20q13.13	30377563
GPR84	12q13.13	29471103
IL17A	6p12.2	25128650
IL6	7p15.3	25128650
PRRT2	16p11.2	31635287
STAT3	17q21.2	21565443
STAT3	17q21.2	25128650

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8. 相关疾病

疾病名称	疾病类型	参考文献
Brain Ischemia	disease	21709246
Carcinoma	group	25974735
Carcinoma, Papillary	disease	25974735
Charcot-Marie-Tooth Disease	disease	31695036
Inflammation	phenotype	25128650
Multiple Myeloma	disease	21565443
Pancreatic Neoplasm	disease	25128650
Precursor T-Cell Lymphoblastic Leukemia-Lymphoma	disease	29170254
Prostatic Neoplasms	group	21565443
Thyroid Neoplasm	disease	25974735

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