CAS号:23725-05-5-诃子次酸 - Chebulic acid-科华智慧

1. 主信息

英文名:	Chebulic acid
中文名:	诃子次酸
CAS编号:	23725-05-5
化学分子式：	C₁₄H₁₂O₁₁
化学分子量：	356.24 g/mol
SMILES：	C1=C2C(=C(C(=C1O)O)O)C(C(OC2=O)C(=O)O)C(CC(=O)O)C(=O)O
来源：	诃子
结构类型：	简单酚类化合物
其它名称或标识：	chebulic acid

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	1mg	HPLC≥95%	1440	点击购买	2-8℃，充氮	现货	-
科华智慧	5mg	HPLC≥95%	3200	点击购买	2-8℃，充氮	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 37 38 0 1 0 0 0 0 0999 V2000 -0.1539 2.3491 -0.9337 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6400 -1.8199 1.8222 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6770 -2.3422 -0.8680 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3491 2.4994 2.6426 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1266 -2.3792 0.8770 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4405 2.2006 -2.5307 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0895 3.4757 1.1684 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1270 -2.7227 1.1034 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5543 -1.4264 -0.8792 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2876 -0.5424 0.1088 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0618 -0.9207 -1.7700 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5823 0.4652 0.5962 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6551 -0.2584 -0.2229 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6323 1.9750 0.3674 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7851 -0.0391 0.2164 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0652 0.2249 0.1425 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5149 0.6088 -0.7871 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3341 -1.1638 0.8467 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5286 -1.7532 0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9465 1.7799 -1.4925 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1429 2.7391 1.4025 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7807 0.1377 -1.1542 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5975 -1.6298 0.4831 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3197 -0.9792 -0.5153 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1530 -0.4784 -0.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7799 0.3030 1.6600 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5110 -0.0884 -1.2993 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6425 2.3831 0.4402 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2107 1.2856 -0.0762 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2419 0.0681 1.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3502 0.6372 -1.9341 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1003 -1.3036 2.1673 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6037 -3.3082 -0.7145 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1462 2.9880 3.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0048 -2.8974 0.7219 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9042 -0.8551 -1.5843 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0161 -0.9885 -0.3735 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 20 1 0 0 0 0 2 18 1 0 0 0 0 2 32 1 0 0 0 0 3 19 1 0 0 0 0 3 33 1 0 0 0 0 4 21 1 0 0 0 0 4 34 1 0 0 0 0 5 19 2 0 0 0 0 6 20 2 0 0 0 0 7 21 2 0 0 0 0 8 23 1 0 0 0 0 8 35 1 0 0 0 0 9 24 1 0 0 0 0 9 36 1 0 0 0 0 10 25 1 0 0 0 0 10 37 1 0 0 0 0 11 25 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 26 1 0 0 0 0 13 16 1 0 0 0 0 13 19 1 0 0 0 0 13 27 1 0 0 0 0 14 21 1 0 0 0 0 14 28 1 0 0 0 0 15 17 1 0 0 0 0 15 18 2 0 0 0 0 16 25 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 17 20 1 0 0 0 0 17 22 2 0 0 0 0 18 23 1 0 0 0 0 22 24 1 0 0 0 0 22 31 1 0 0 0 0 23 24 2 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(2S)-2-[(3S,4S)-3-carboxy-5,6,7-trihydroxy-1-oxo-3,4-dihydroisochromen-4-yl]butanedioic acid

4.2 InChl

InChI=1S/C14H12O11/c15-5-1-4-7(10(19)9(5)18)8(3(12(20)21)2-6(16)17)11(13(22)23)25-14(4)24/h1,3,8,11,15,18-19H,2H2,(H,16,17)(H,20,21)(H,22,23)/t3-,8-,11-/m0/s1

4.3 InChlKey

COZMWVAACFYLBI-XJEVXTIOSA-N

4.4 Canonical SMILES

C1=C2C(=C(C(=C1O)O)O)C(C(OC2=O)C(=O)O)C(CC(=O)O)C(=O)O

4.5 lsomeric SMILES

C1=C2C(=C(C(=C1O)O)O)[C@@H]([C@H](OC2=O)C(=O)O)[C@H](CC(=O)O)C(=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 1
M  V30 BEGIN ATOM
M  V30 1 C 1.6679 -1.87093e-16 0 0
M  V30 2 C 0.83395 0.481481 0 0
M  V30 3 C 0.83395 1.44444 0 0
M  V30 4 C 1.6679 1.92593 0 0
M  V30 5 C 2.50185 1.44444 0 0
M  V30 6 C 2.50185 0.481481 0 0
M  V30 7 O 3.3358 4.81097e-16 0 0
M  V30 8 O 3.3358 1.92593 0 0
M  V30 9 O 1.6679 2.88889 0 0
M  V30 10 C 1.63127e-15 1.92593 0 0
M  V30 11 C -0.83395 1.44444 0 0
M  V30 12 O -0.83395 0.481481 0 0
M  V30 13 C 0 0 0 0
M  V30 14 O -1.4571e-15 -0.962963 0 0
M  V30 15 C -2.50185 2.40741 0 0
M  V30 16 O -2.50185 3.37037 0 0
M  V30 17 O -3.3358 1.92593 0 0
M  V30 18 C 2.01927e-15 2.88889 0 0
M  V30 19 C 0.83395 3.37037 0 0
M  V30 20 C 0.83395 4.33333 0 0
M  V30 21 O 1.6679 4.81481 0 0
M  V30 22 O 2.58144e-15 4.81481 0 0
M  V30 23 C -0.83395 3.37037 0 0
M  V30 24 O -0.83395 4.33333 0 0
M  V30 25 O -1.6679 2.88889 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 6
M  V30 2 2 1 2
M  V30 3 1 2 13
M  V30 4 1 2 3
M  V30 5 2 3 4
M  V30 6 1 3 10
M  V30 7 1 4 5
M  V30 8 1 4 9
M  V30 9 2 5 6
M  V30 10 1 5 8
M  V30 11 1 6 7
M  V30 12 1 10 11
M  V30 13 1 10 18
M  V30 14 1 11 12
M  V30 15 1 11 15
M  V30 16 1 12 13
M  V30 17 2 13 14
M  V30 18 2 15 16
M  V30 19 1 15 17
M  V30 20 1 18 19
M  V30 21 1 18 23
M  V30 22 1 19 20
M  V30 23 2 20 21
M  V30 24 1 20 22
M  V30 25 2 23 24
M  V30 26 1 23 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
诃子	Medicine Termilia Fruit	Fructus Chebulae
余甘子	Emblic Leafflower Fruit	Fructus Phyllanthi

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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