CAS号:65597-47-9-儿茶素-7-O-β-D-吡喃葡萄糖苷 - Catechin 7-O-beta-D-glucopyranoside-科华智慧

1. 主信息

英文名:	Catechin 7-O-beta-D-glucopyranoside
中文名:	儿茶素-7-O-β-D-吡喃葡萄糖苷
CAS编号:	65597-47-9
化学分子式：	C₂₁H₂₄O₁₁
化学分子量：	452.4 g/mol
SMILES：	C1C(C(OC2=CC(=CC(=C21)O)OC3C(C(C(C(O3)CO)O)O)O)C4=CC(=C(C=C4)O)O)O
来源：	合成化合物
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)	环境要求	货期	说明
科华智慧	10mg	HPLC≥98%	2400	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 56 59 0 1 0 0 0 0 0999 V2000 3.3091 0.7529 0.2333 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7101 -0.7719 -1.4282 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9506 1.4463 -1.5346 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5187 2.2169 1.2177 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4310 -0.9958 -2.1728 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9530 -0.3861 -0.7022 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3123 -2.2529 1.4507 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5996 1.6814 2.7214 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6019 -3.8311 1.5475 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2723 3.1836 1.0439 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3246 2.7907 -0.7892 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0392 0.7817 -0.6583 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4855 1.8164 0.3214 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9192 0.1417 -1.4788 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3178 1.2356 1.1224 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7690 -0.3207 -0.5843 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6734 2.2849 2.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0868 -1.6112 1.1138 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1726 -1.0340 -0.3061 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9617 -2.6411 1.1727 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7322 -2.1373 0.4798 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7982 -1.0629 -0.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5835 -1.2217 -0.8060 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3596 -0.5982 -1.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2827 -0.0072 -0.4333 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5011 -2.7641 0.7035 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6538 -2.3068 0.0644 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2715 1.1304 0.3707 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3099 -0.2065 -1.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2923 2.0736 0.2543 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3309 0.7367 -1.4695 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3221 1.8767 -0.6659 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6197 0.0136 -0.1326 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1674 2.7086 -0.2321 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5588 0.8425 -2.2411 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6503 0.4027 1.7570 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1077 -1.1518 0.0482 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8901 -0.8276 1.8549 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2664 3.1178 1.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3823 2.6804 2.7558 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3665 -1.8453 -1.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2769 -3.5802 0.6997 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7551 -2.8728 2.2249 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6407 1.8530 -0.9829 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8021 1.4331 1.7186 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7582 -1.6303 -1.5126 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3075 0.2473 -1.7257 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6011 -2.8115 0.2355 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4935 -2.9309 0.7776 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9802 1.3273 2.0603 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4655 1.2943 1.0814 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3307 -1.0898 -1.9854 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5270 -4.1293 1.5777 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1303 0.5775 -2.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4880 3.1507 1.6181 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1592 3.5131 -0.1587 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 16 1 0 0 0 0 2 23 1 0 0 0 0 3 12 1 0 0 0 0 3 44 1 0 0 0 0 4 13 1 0 0 0 0 4 45 1 0 0 0 0 5 14 1 0 0 0 0 5 46 1 0 0 0 0 6 19 1 0 0 0 0 6 22 1 0 0 0 0 7 18 1 0 0 0 0 7 49 1 0 0 0 0 8 17 1 0 0 0 0 8 50 1 0 0 0 0 9 26 1 0 0 0 0 9 53 1 0 0 0 0 10 30 1 0 0 0 0 10 55 1 0 0 0 0 11 32 1 0 0 0 0 11 56 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 15 17 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 38 1 0 0 0 0 19 25 1 0 0 0 0 19 41 1 0 0 0 0 20 21 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 22 1 0 0 0 0 21 26 2 0 0 0 0 22 24 2 0 0 0 0 23 24 1 0 0 0 0 23 27 2 0 0 0 0 24 47 1 0 0 0 0 25 28 2 0 0 0 0 25 29 1 0 0 0 0 26 27 1 0 0 0 0 27 48 1 0 0 0 0 28 30 1 0 0 0 0 28 51 1 0 0 0 0 29 31 2 0 0 0 0 29 52 1 0 0 0 0 30 32 2 0 0 0 0 31 32 1 0 0 0 0 31 54 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)-2-[[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

4.2 InChl

InChI=1S/C21H24O11/c22-7-16-17(27)18(28)19(29)21(32-16)30-9-4-12(24)10-6-14(26)20(31-15(10)5-9)8-1-2-11(23)13(25)3-8/h1-5,14,16-29H,6-7H2/t14-,16+,17+,18-,19+,20+,21+/m0/s1

4.3 InChlKey

VLFIBROLAXKPQK-DPRDWZRASA-N

4.4 Canonical SMILES

C1C(C(OC2=CC(=CC(=C21)O)OC3C(C(C(C(O3)CO)O)O)O)C4=CC(=C(C=C4)O)O)O

4.5 lsomeric SMILES

C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC(=C(C=C4)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 35 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 1.73205 -3 0 0
M  V30 2 C 0.866025 -2.5 0 0
M  V30 3 C 0.866025 -1.5 0 0
M  V30 4 O 1.73205 -1 0 0
M  V30 5 C 2.59808 -1.5 0 0
M  V30 6 C 3.4641 -1 0 0
M  V30 7 C 4.33013 -1.5 0 0
M  V30 8 C 4.33013 -2.5 0 0
M  V30 9 C 3.4641 -3 0 0
M  V30 10 C 2.59808 -2.5 0 0
M  V30 11 O 3.4641 -4 0 0
M  V30 12 O 5.19615 -1 0 0
M  V30 13 C 6.06218 -1.5 0 0
M  V30 14 C 6.9282 -1 0 0
M  V30 15 C 7.79423 -1.5 0 0
M  V30 16 C 7.79423 -2.5 0 0
M  V30 17 C 6.9282 -3 0 0
M  V30 18 O 6.06218 -2.5 0 0
M  V30 19 C 6.9282 -4 0 0
M  V30 20 O 7.79423 -4.5 0 0
M  V30 21 O 8.66025 -3 0 0
M  V30 22 O 8.66025 -1 0 0
M  V30 23 O 6.9282 3.9968e-15 0 0
M  V30 24 C 4.44089e-16 -1 0 0
M  V30 25 C -0.866025 -1.5 0 0
M  V30 26 C -1.73205 -1 0 0
M  V30 27 C -1.73205 -1.33227e-15 0 0
M  V30 28 C -0.866025 0.5 0 0
M  V30 29 C 0 0 0 0
M  V30 30 O -2.59808 0.5 0 0
M  V30 31 O -2.59808 -1.5 0 0
M  V30 32 O 4.44089e-16 -3 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 10
M  V30 2 1 1 2
M  V30 3 1 2 3
M  V30 4 1 2 32
M  V30 5 1 3 4
M  V30 6 1 3 24
M  V30 7 1 4 5
M  V30 8 1 5 10
M  V30 9 2 5 6
M  V30 10 1 6 7
M  V30 11 2 7 8
M  V30 12 1 7 12
M  V30 13 1 8 9
M  V30 14 2 9 10
M  V30 15 1 9 11
M  V30 16 1 12 13
M  V30 17 1 13 18
M  V30 18 1 13 14
M  V30 19 1 14 15
M  V30 20 1 14 23
M  V30 21 1 15 16
M  V30 22 1 15 22
M  V30 23 1 16 17
M  V30 24 1 16 21
M  V30 25 1 17 18
M  V30 26 1 17 19
M  V30 27 1 19 20
M  V30 28 1 24 29
M  V30 29 2 24 25
M  V30 30 1 25 26
M  V30 31 2 26 27
M  V30 32 1 26 31
M  V30 33 1 27 28
M  V30 34 1 27 30
M  V30 35 2 28 29
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

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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