CAS号:56994-83-3-2-O-肉桂酰基-1-O-没食子酰基-β-D-葡萄糖苷

1. 主信息

英文名:	2-Cinnamoyl-1-galloylglucose
中文名:	2-O-肉桂酰基-1-O-没食子酰基-β-D-葡萄糖苷
CAS编号:	56994-83-3
化学分子式：	C₂₂H₂₂O₁₁
化学分子量：	462.4 g/mol
SMILES：	C1=CC=C(C=C1)C=CC(=O)OC2C(C(C(OC2OC(=O)C3=CC(=C(C(=C3)O)O)O)CO)O)O
来源：	-
结构类型：	-
其它名称或标识：	-

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%	3760	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 55 57 0 1 0 0 0 0 0999 V2000 -1.6660 -2.7080 -0.1547 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0917 -0.3516 0.2842 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0750 -2.8312 1.5355 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0523 -5.1451 0.1371 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7187 -0.3779 -0.0467 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9368 -4.8852 -1.2506 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3448 -0.5100 2.2186 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2159 -0.9985 -1.6814 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0303 2.1509 -0.2861 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9241 4.2725 0.9674 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6810 4.3516 0.7157 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1395 -2.7579 0.4586 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2677 -4.0131 0.5034 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2948 -1.4921 0.6032 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9168 -3.8862 -0.4575 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9077 -1.5150 -0.3404 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8651 -5.0757 -0.3451 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2025 -0.1760 1.0531 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8450 -0.2440 -0.7956 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5959 0.9727 -0.3949 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2241 0.5012 0.2227 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8975 2.0544 0.1015 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9689 0.9843 -0.5316 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4248 0.7802 0.7496 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6744 2.1274 -0.1556 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6029 3.1976 0.4777 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9914 3.2340 0.3492 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5245 1.4396 0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2401 2.1756 -1.1154 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8214 1.3110 0.4937 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2810 2.7997 -1.8031 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8622 1.9352 -0.1939 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5919 2.6796 -1.3423 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7296 -2.7226 -0.4659 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0838 -4.1759 1.5296 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0591 -1.3833 1.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5745 -3.8225 -1.4995 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5756 -1.4342 -1.3847 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2887 -5.1569 0.6615 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3662 -6.0165 -0.5947 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5894 -3.6483 1.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3633 -5.0126 -0.7747 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3694 -4.0447 -1.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9546 0.7235 -0.8032 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8152 2.0504 0.1962 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4999 0.1202 -0.9216 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6457 0.5069 1.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2338 2.3144 -1.4978 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0482 0.7334 1.3859 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3287 1.3002 -0.6511 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5678 4.9718 1.1755 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6279 4.1941 0.5563 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0707 3.3836 -2.6945 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8832 1.8418 0.1646 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4023 3.1666 -1.8769 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 14 1 0 0 0 0 2 18 1 0 0 0 0 3 12 1 0 0 0 0 3 41 1 0 0 0 0 4 13 1 0 0 0 0 4 42 1 0 0 0 0 5 16 1 0 0 0 0 5 19 1 0 0 0 0 6 17 1 0 0 0 0 6 43 1 0 0 0 0 7 18 2 0 0 0 0 8 19 2 0 0 0 0 9 25 1 0 0 0 0 9 50 1 0 0 0 0 10 26 1 0 0 0 0 10 51 1 0 0 0 0 11 27 1 0 0 0 0 11 52 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 14 16 1 0 0 0 0 14 36 1 0 0 0 0 15 17 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 24 2 0 0 0 0 21 44 1 0 0 0 0 22 26 1 0 0 0 0 22 45 1 0 0 0 0 23 25 2 0 0 0 0 23 46 1 0 0 0 0 24 28 1 0 0 0 0 24 47 1 0 0 0 0 25 27 1 0 0 0 0 26 27 2 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 29 48 1 0 0 0 0 30 32 2 0 0 0 0 30 49 1 0 0 0 0 31 33 2 0 0 0 0 31 53 1 0 0 0 0 32 33 1 0 0 0 0 32 54 1 0 0 0 0 33 55 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl] 3,4,5-trihydroxybenzoate

4.2 InChl

InChI=1S/C22H22O11/c23-10-15-18(28)19(29)20(32-16(26)7-6-11-4-2-1-3-5-11)22(31-15)33-21(30)12-8-13(24)17(27)14(25)9-12/h1-9,15,18-20,22-25,27-29H,10H2/b7-6+/t15-,18-,19+,20-,22+/m1/s1

4.3 InChlKey

FISMJUPMCGKNNX-PCGJYRBUSA-N

4.4 Canonical SMILES

C1=CC=C(C=C1)C=CC(=O)OC2C(C(C(OC2OC(=O)C3=CC(=C(C(=C3)O)O)O)CO)O)O

4.5 lsomeric SMILES

C1=CC=C(C=C1)/C=C/C(=O)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC(=O)C3=CC(=C(C(=C3)O)O)O)CO)O)O

4.6 SDF文件

补充中

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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)

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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
茺蔚子	Motherwort Fruit	Fructus Leonuri
大黄	root and rhziome of Sorrel Rhubarb	Radix et Rhizoma Rhei
钓樟根皮	Largeleaf Spicebush Root-bark	Lindera umbellata [Syn. Lindera erythrocarpa ]
唐古特大黄	Tangut Rhubarb	Rheum tanguticum
掌叶大黄	Sorrel Rhubarb	Rheum palmatum

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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