CAS号:114420-66-5-王百合苷A - Regaloside A-科华智慧

1. 主信息

英文名:	Regaloside A
中文名:	王百合苷A
CAS编号:	114420-66-5
化学分子式：	C₁₈H₂₄O₁₀
化学分子量：	400.4 g/mol
SMILES：	C1=CC(=CC=C1C=CC(=O)OCC(COC2C(C(C(C(O2)CO)O)O)O)O)O
来源：	-
结构类型：	简单苯丙素类
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%	1280	点击购买	2~8℃	现货	-
科华智慧	10mg	HPLC≥98%	1440	点击购买	2~8℃	现货	-
科华智慧	20mg	HPLC≥98%	2240	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 52 53 0 1 0 0 0 0 0999 V2000 2.5051 1.3654 1.3724 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4151 -0.4441 0.1359 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2780 2.7750 -2.5216 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1121 2.0869 -1.1214 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9976 3.1076 -0.3589 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3225 0.9169 2.9625 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4213 -3.2544 0.4089 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9163 -2.3396 0.1098 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0193 -2.7844 -1.9723 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9994 1.0670 0.8890 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2455 1.8371 -1.4482 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1444 2.2354 -0.4648 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6084 1.7915 -0.7551 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2017 1.3412 0.7816 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5525 0.9247 0.5015 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2170 1.7940 1.8561 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3594 -1.2845 1.2797 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1645 -2.7334 0.8478 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1806 -2.8420 -0.3097 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0743 -2.3721 -0.8271 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3000 -1.8132 -0.2128 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1944 -1.1778 -0.9832 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4532 -0.5896 -0.4927 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6037 -0.2943 0.8623 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4945 -0.3280 -1.3833 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7953 0.2624 1.3266 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6861 0.2287 -0.9190 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8365 0.5238 0.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0124 0.8589 -1.8873 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2504 3.2926 -0.1944 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3624 1.4229 -1.4602 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9541 0.3066 0.5208 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4903 1.0429 1.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4577 2.8035 2.2051 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8130 1.7743 1.4871 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9894 2.5027 -3.1261 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2274 1.1469 -1.3418 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8871 3.0466 0.0292 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5174 -0.9984 1.9189 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2886 -1.1816 1.8525 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8376 -3.3304 1.7057 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3143 1.2209 3.6315 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5333 -2.3080 -1.2008 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0769 -3.8975 -0.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7368 -2.6945 -0.3211 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4050 -1.9348 0.8587 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0238 -1.0917 -2.0541 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8133 -0.4606 1.5883 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3951 -0.5527 -2.4425 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9054 0.4949 2.3823 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4899 0.4275 -1.6229 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6078 1.1799 0.1386 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 36 1 0 0 0 0 4 12 1 0 0 0 0 4 37 1 0 0 0 0 5 13 1 0 0 0 0 5 38 1 0 0 0 0 6 16 1 0 0 0 0 6 42 1 0 0 0 0 7 18 1 0 0 0 0 7 45 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 20 2 0 0 0 0 10 28 1 0 0 0 0 10 52 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 29 1 0 0 0 0 12 14 1 0 0 0 0 12 30 1 0 0 0 0 13 15 1 0 0 0 0 13 31 1 0 0 0 0 14 16 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 18 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 41 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 46 1 0 0 0 0 22 23 1 0 0 0 0 22 47 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 48 1 0 0 0 0 25 27 2 0 0 0 0 25 49 1 0 0 0 0 26 28 2 0 0 0 0 26 50 1 0 0 0 0 27 28 1 0 0 0 0 27 51 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

[(2S)-2-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate

4.2 InChl

InChI=1S/C18H24O10/c19-7-13-15(23)16(24)17(25)18(28-13)27-9-12(21)8-26-14(22)6-3-10-1-4-11(20)5-2-10/h1-6,12-13,15-21,23-25H,7-9H2/b6-3+/t12-,13?,15?,16?,17?,18?/m1/s1

4.3 InChlKey

PADHSFRQMFRWLS-MUWVXHEGSA-N

4.4 Canonical SMILES

C1=CC(=CC=C1C=CC(=O)OCC(COC2C(C(C(C(O2)CO)O)O)O)O)O

4.5 lsomeric SMILES

C1=CC(=CC=C1/C=C/C(=O)OC[C@H](COC2C(C(C(C(O2)CO)O)O)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 29 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -3.4641 1 0 0
M  V30 2 C -3.4641 -5.9952e-15 0 0
M  V30 3 C -4.33013 -0.5 0 0
M  V30 4 C -5.19615 -4.88498e-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 O -1.73205 3 0 0
M  V30 12 C -0.866025 2.5 0 0
M  V30 13 C -0.866025 1.5 0 0
M  V30 14 C -1.73205 1 0 0
M  V30 15 O -1.73205 -3.33067e-15 0 0
M  V30 16 C -0.866025 -0.5 0 0
M  V30 17 C -0.866025 -1.5 0 0
M  V30 18 C 3.44169e-15 -2 0 0
M  V30 19 C 0.866025 -1.5 0 0
M  V30 20 C 0.866025 -0.5 0 0
M  V30 21 O 0 -0 0 0
M  V30 22 C 1.73205 2.55351e-15 0 0
M  V30 23 O 2.59808 -0.5 0 0
M  V30 24 O 1.73205 -2 0 0
M  V30 25 O 6.21725e-15 -3 0 0
M  V30 26 O -1.73205 -2 0 0
M  V30 27 O -3.4972e-15 1 0 0
M  V30 28 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 28
M  V30 6 1 4 5
M  V30 7 2 5 6
M  V30 8 1 6 7
M  V30 9 2 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 12
M  V30 14 1 12 13
M  V30 15 1 13 14
M  V30 16 1 13 27
M  V30 17 1 14 15
M  V30 18 1 15 16
M  V30 19 1 16 21
M  V30 20 1 16 17
M  V30 21 1 17 18
M  V30 22 1 17 26
M  V30 23 1 18 19
M  V30 24 1 18 25
M  V30 25 1 19 20
M  V30 26 1 19 24
M  V30 27 1 20 21
M  V30 28 1 20 22
M  V30 29 1 22 23
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
百合	Bulb of Greenish Lily	Bulbus Lilii
白头翁	Root of Chinese Pulsatilla	Radix Pulsatillae
黑百合	Kamchatka Fritillary	Fritillaria camtschatcensis
卷丹	Tiger Lily	Lilium tigrinum [Syn. Lilium lancifolium ]

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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