CAS号:72520-92-4-丹皮酚原苷 - Paeonolide-科华智慧

1. 主信息

英文名:	Paeonolide
中文名:	丹皮酚原苷
CAS编号:	72520-92-4
化学分子式：	C₂₀H₂₈O₁₂
化学分子量：	460.4 g/mol
SMILES：	CC(=O)C1=C(C=C(C=C1)OC)OC2C(C(C(C(O2)COC3C(C(C(CO3)O)O)O)O)O)O
来源：	牡丹徐长卿
结构类型：	其他酚类化合物
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	20mg	HPLC≥98%	800	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 60 62 0 1 0 0 0 0 0999 V2000 -0.1903 1.1986 -0.3133 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4708 0.5330 -0.7200 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9435 -1.4509 -1.9238 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9785 3.9295 -1.4321 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8266 4.9494 1.0150 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0661 1.1359 1.0729 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9231 3.9479 1.3566 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5137 -1.4413 -0.4974 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5224 -1.2210 1.5852 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1673 -3.8358 0.7545 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8859 -0.9598 -2.1455 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8321 -0.3776 2.7153 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6152 1.9514 -1.2218 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2470 3.1418 -0.4964 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1731 4.0076 0.1628 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7925 3.1579 0.9889 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2901 1.9504 0.1945 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6727 1.0092 -1.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4852 -0.3570 -1.1756 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3232 -0.8462 0.0154 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5701 -1.8728 0.8685 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9700 -2.9600 -0.0251 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1459 -2.3401 -1.1463 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5970 -0.0064 0.5395 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2662 -1.2544 1.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4754 0.0969 -0.5358 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8179 -2.4075 0.5025 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0272 -1.0563 -1.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3493 -1.3797 2.1852 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6984 -2.3085 -0.5748 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0011 -2.7553 2.7407 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4125 -2.1787 -2.6677 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0080 2.2947 -2.0584 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9537 2.8090 0.2731 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3730 4.5946 -0.5859 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3133 2.8364 1.9214 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9204 2.2944 -0.6358 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1631 0.1725 -2.2789 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2969 1.5252 -2.5264 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1422 0.1924 -1.8614 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6132 0.0099 0.6352 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2332 -2.3380 1.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7836 -3.5536 -0.4583 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2572 -1.8253 -0.7614 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7731 -3.1262 -1.8122 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3595 4.2339 -2.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4414 5.4631 0.4637 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3620 4.2447 0.5412 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2655 -2.0768 -1.1896 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9314 -0.5425 2.1491 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7962 -4.5059 0.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7567 1.0661 -0.9384 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5915 -3.4023 0.8733 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0904 -3.2435 -0.9604 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5198 -3.3645 1.9715 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8968 -3.2439 3.1324 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2922 -2.6372 3.5665 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6219 -2.8147 -3.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0233 -2.7039 -1.9255 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0758 -1.9147 -3.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 3 19 1 0 0 0 0 3 23 1 0 0 0 0 4 14 1 0 0 0 0 4 46 1 0 0 0 0 5 15 1 0 0 0 0 5 47 1 0 0 0 0 6 17 1 0 0 0 0 6 24 1 0 0 0 0 7 16 1 0 0 0 0 7 48 1 0 0 0 0 8 20 1 0 0 0 0 8 49 1 0 0 0 0 9 21 1 0 0 0 0 9 50 1 0 0 0 0 10 22 1 0 0 0 0 10 51 1 0 0 0 0 11 28 1 0 0 0 0 11 32 1 0 0 0 0 12 29 2 0 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 13 33 1 0 0 0 0 14 15 1 0 0 0 0 14 34 1 0 0 0 0 15 16 1 0 0 0 0 15 35 1 0 0 0 0 16 17 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 20 1 0 0 0 0 19 40 1 0 0 0 0 20 21 1 0 0 0 0 20 41 1 0 0 0 0 21 22 1 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 29 1 0 0 0 0 26 28 2 0 0 0 0 26 52 1 0 0 0 0 27 30 2 0 0 0 0 27 53 1 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 32 60 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

1-[4-methoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]ethanone

4.2 InChl

InChI=1S/C20H28O12/c1-8(21)10-4-3-9(28-2)5-12(10)31-20-18(27)16(25)15(24)13(32-20)7-30-19-17(26)14(23)11(22)6-29-19/h3-5,11,13-20,22-27H,6-7H2,1-2H3/t11-,13+,14-,15+,16-,17+,18+,19-,20+/m0/s1

4.3 InChlKey

IDZZECHGWAZTIB-NYBIBFQCSA-N

4.4 Canonical SMILES

CC(=O)C1=C(C=C(C=C1)OC)OC2C(C(C(C(O2)COC3C(C(C(CO3)O)O)O)O)O)O

4.5 lsomeric SMILES

CC(=O)C1=C(C=C(C=C1)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@H](CO3)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 32 34 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -0.866025 2.5 0 0
M  V30 2 C -1.73205 3 0 0
M  V30 3 O -1.73205 4 0 0
M  V30 4 C -2.59808 2.5 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 O -5.19615 1 0 0
M  V30 11 C -6.06218 1.5 0 0
M  V30 12 O -1.73205 1 0 0
M  V30 13 C -1.73205 2.22045e-16 0 0
M  V30 14 C -2.59808 -0.5 0 0
M  V30 15 C -2.59808 -1.5 0 0
M  V30 16 C -1.73205 -2 0 0
M  V30 17 C -0.866025 -1.5 0 0
M  V30 18 O -0.866025 -0.5 0 0
M  V30 19 C -6.66134e-16 -2 0 0
M  V30 20 O 0.866025 -1.5 0 0
M  V30 21 C 0.866025 -0.5 0 0
M  V30 22 C 1.73205 -2.22045e-15 0 0
M  V30 23 C 1.73205 1 0 0
M  V30 24 C 0.866025 1.5 0 0
M  V30 25 C 1.55431e-15 1 0 0
M  V30 26 O -0 -0 0 0
M  V30 27 O 0.866025 2.5 0 0
M  V30 28 O 2.59808 1.5 0 0
M  V30 29 O 2.59808 -0.5 0 0
M  V30 30 O -1.73205 -3 0 0
M  V30 31 O -3.4641 -2 0 0
M  V30 32 O -3.4641 -4.44089e-16 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 4 9
M  V30 5 2 4 5
M  V30 6 1 5 6
M  V30 7 1 5 12
M  V30 8 2 6 7
M  V30 9 1 7 8
M  V30 10 1 7 10
M  V30 11 2 8 9
M  V30 12 1 10 11
M  V30 13 1 12 13
M  V30 14 1 13 18
M  V30 15 1 13 14
M  V30 16 1 14 15
M  V30 17 1 14 32
M  V30 18 1 15 16
M  V30 19 1 15 31
M  V30 20 1 16 17
M  V30 21 1 16 30
M  V30 22 1 17 18
M  V30 23 1 17 19
M  V30 24 1 19 20
M  V30 25 1 20 21
M  V30 26 1 21 26
M  V30 27 1 21 22
M  V30 28 1 22 23
M  V30 29 1 22 29
M  V30 30 1 23 24
M  V30 31 1 23 28
M  V30 32 1 24 25
M  V30 33 1 24 27
M  V30 34 1 25 26
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
白芍药	-	-
冰片	Borneol	Borneolum syntheticum
苍术	Rhizome of Swordlike Atractylodes	Rhizoma Atractylodis
草芍药	Obovate Peony	Paeonia obovata
赤芍	Red Peony root	Radix Paeoniae Rubra
赤芍药	-	-
红花皮	Japanese White Birch Bark	Betula platyphylla
辣椒	Hot pepper	fructus Capsici
牡丹皮	Tree Peony Bark	Cortex Moutan
木棉花	Flower of Common Bombax	Flos Gossampini

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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