CAS号:60-81-1-根皮苷 - Phlorizin-科华智慧

1. 主信息

英文名:	Phlorizin
中文名:	根皮苷
CAS编号:	60-81-1
化学分子式：	C₂₁H₂₄O₁₀
化学分子量：	436.4 g/mol
SMILES：	C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2OC3C(C(C(C(O3)CO)O)O)O)O)O)O
来源：	变叶海棠
结构类型：	查耳酮类/二氢查耳酮类
其它名称或标识：	Phlorhizin Phloridzin Phlorizin

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%	160	点击购买	2-8℃	现货	-
科华智慧	1g	≥98%	272	点击购买	2-8℃	现货	-
科华智慧	5g	≥98%	833	点击购买	2-8℃	现货	-
科华智慧	25g	≥98%	1617	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 0.6157 1.2605 0.5291 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9949 0.5022 -1.1933 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5965 4.4960 -1.6912 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0152 4.4768 1.1690 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8875 3.0690 -2.3797 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0366 0.9131 3.1937 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2568 -4.0149 0.4069 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9439 -2.5071 -2.3218 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5544 -0.8224 1.6821 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5703 -0.9895 1.1723 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2410 3.7939 -0.7714 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6244 3.3395 0.4042 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8851 2.6009 -1.4779 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1450 2.3668 1.3009 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5459 1.6526 -0.4777 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7353 1.8090 2.4149 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6132 -0.4727 -0.4594 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0960 -1.7644 -0.4111 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7732 -0.1526 0.2413 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8813 -2.0956 -1.1474 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7430 -2.7431 0.3434 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4906 -1.9362 -0.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4202 -1.1313 0.9957 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6093 -1.5744 -1.4507 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9051 -2.4265 1.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9344 -1.4183 -0.7502 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7631 -2.5211 -0.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3047 -0.1740 -0.2616 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9896 -2.3765 0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5314 -0.0294 0.3867 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3738 -1.1305 0.5391 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0068 4.5074 -0.4432 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5400 2.8726 0.0227 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1395 2.0684 -2.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0095 2.8593 1.7668 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4064 2.1527 -0.0146 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1092 2.6008 3.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5876 1.2520 2.0136 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0009 5.2375 -1.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2097 4.8951 1.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5589 3.5466 -1.8632 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3658 0.2162 2.6003 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1981 0.8464 0.1951 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7142 -2.8873 0.0275 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4127 -1.1718 0.3097 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6944 -2.3407 -2.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3551 -0.6470 -1.9808 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4106 -3.1883 1.6355 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4718 -3.4958 -0.9860 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6551 0.6883 -0.3766 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8363 -4.5495 0.9764 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8675 -1.6167 2.1482 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6366 -3.2423 0.1562 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8244 0.9437 0.7712 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0218 -1.8509 1.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 15 1 0 0 0 0 2 17 1 0 0 0 0 3 11 1 0 0 0 0 3 39 1 0 0 0 0 4 12 1 0 0 0 0 4 40 1 0 0 0 0 5 13 1 0 0 0 0 5 41 1 0 0 0 0 6 16 1 0 0 0 0 6 42 1 0 0 0 0 7 21 1 0 0 0 0 7 51 1 0 0 0 0 8 20 2 0 0 0 0 9 23 1 0 0 0 0 9 52 1 0 0 0 0 10 31 1 0 0 0 0 10 55 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 32 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 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 18 21 2 0 0 0 0 19 23 1 0 0 0 0 19 43 1 0 0 0 0 20 22 1 0 0 0 0 21 25 1 0 0 0 0 22 24 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 25 2 0 0 0 0 24 26 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 27 49 1 0 0 0 0 28 30 2 0 0 0 0 28 50 1 0 0 0 0 29 31 2 0 0 0 0 29 53 1 0 0 0 0 30 31 1 0 0 0 0 30 54 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

1-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one

4.2 InChl

InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1

4.3 InChlKey

IOUVKUPGCMBWBT-QNDFHXLGSA-N

4.4 Canonical SMILES

C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2OC3C(C(C(C(O3)CO)O)O)O)O)O)O

4.5 lsomeric SMILES

C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 33 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 3.4641 -1 0 0
M  V30 2 C 3.4641 -1.77636e-15 0 0
M  V30 3 C 4.33013 0.5 0 0
M  V30 4 C 5.19615 -5.32907e-15 0 0
M  V30 5 C 5.19615 -1 0 0
M  V30 6 C 4.33013 -1.5 0 0
M  V30 7 C 4.33013 -2.5 0 0
M  V30 8 C 3.4641 -3 0 0
M  V30 9 C 2.59808 -2.5 0 0
M  V30 10 O 2.59808 -1.5 0 0
M  V30 11 C 1.73205 -3 0 0
M  V30 12 C 1.73205 -4 0 0
M  V30 13 C 0.866025 -4.5 0 0
M  V30 14 C 3.33067e-15 -4 0 0
M  V30 15 C 3.77476e-15 -3 0 0
M  V30 16 C 0.866025 -2.5 0 0
M  V30 17 O 0.866025 -1.5 0 0
M  V30 18 C 1.60982e-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 -2.22045e-15 0 0
M  V30 22 C -0.866025 0.5 0 0
M  V30 23 O 0 0 0 0
M  V30 24 C -0.866025 1.5 0 0
M  V30 25 O -1.73205 2 0 0
M  V30 26 O -2.59808 0.5 0 0
M  V30 27 O -2.59808 -1.5 0 0
M  V30 28 O -0.866025 -2.5 0 0
M  V30 29 O -0.866025 -4.5 0 0
M  V30 30 O 2.59808 -4.5 0 0
M  V30 31 O 4.33013 1.5 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 3
M  V30 4 2 3 4
M  V30 5 1 3 31
M  V30 6 1 4 5
M  V30 7 2 5 6
M  V30 8 1 6 7
M  V30 9 1 7 8
M  V30 10 1 8 9
M  V30 11 2 9 10
M  V30 12 1 9 11
M  V30 13 1 11 16
M  V30 14 2 11 12
M  V30 15 1 12 13
M  V30 16 1 12 30
M  V30 17 2 13 14
M  V30 18 1 14 15
M  V30 19 1 14 29
M  V30 20 2 15 16
M  V30 21 1 16 17
M  V30 22 1 17 18
M  V30 23 1 18 23
M  V30 24 1 18 19
M  V30 25 1 19 20
M  V30 26 1 19 28
M  V30 27 1 20 21
M  V30 28 1 20 27
M  V30 29 1 21 22
M  V30 30 1 21 26
M  V30 31 1 22 23
M  V30 32 1 22 24
M  V30 33 1 24 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
巴豆	Croton Fruit	Fructus Crotonis
八角莲	Dysosmae Verspiellis Rhixoma Et Radix	-
覆盆子	Rubi Fructus	-
宽叶山月桂	Mountain Laurel	Kalmia latifolia
日本马醉木	Japanese Pieris	Pieris japonica
筒鞘蛇菰	Involucrate Balanophora	Balanophora involucrata

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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