CAS号:84954-93-8-洛塞琳 - Rosarin-科华智慧

1. 主信息

英文名:	Rosarin
中文名:	洛塞琳
CAS编号:	84954-93-8
化学分子式：	C₂₀H₂₈O₁₀
化学分子量：	428.4 g/mol
SMILES：	C1=CC=C(C=C1)C=CCOC2C(C(C(C(O2)COC3C(C(C(O3)CO)O)O)O)O)O
来源：	-
结构类型：	-
其它名称或标识：	rosarin

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	10mg	HPLC≥98%	1200	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 58 60 0 1 0 0 0 0 0999 V2000 -1.8035 -0.5202 -0.0151 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1631 1.3265 -0.3574 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1588 1.6736 -0.4300 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1998 2.1400 -2.1095 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1596 1.8468 -0.0050 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7707 -2.0253 1.4829 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2559 4.3452 -0.3215 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3206 -0.9617 0.8708 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8656 2.3587 2.3432 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8117 0.7326 0.3024 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9590 0.2932 -1.1792 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9940 1.3895 -0.9155 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3228 0.7839 -0.4636 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3099 3.4478 0.2458 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1166 2.2542 -0.6761 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1155 -0.2246 0.6665 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9096 2.8195 1.4874 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6907 1.6231 0.9490 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9999 -1.2143 0.3310 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5913 0.8774 -1.5181 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1794 1.9014 0.7946 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1070 -3.2319 1.1405 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6476 -2.9489 0.9818 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0182 -3.1340 -0.1687 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4493 -2.8558 -0.3762 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3086 -2.7669 0.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9458 -2.6812 -1.6681 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6640 -2.5030 0.5226 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3014 -2.4174 -1.8645 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1604 -2.3284 -0.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2694 -0.3383 -2.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6407 2.0889 -0.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8495 0.3236 -1.3079 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3788 3.9877 0.4466 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2174 2.5458 -1.7284 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8980 0.2933 1.6082 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5337 3.5101 2.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5447 0.7247 1.5598 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3177 -1.8491 -0.5082 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6470 1.4790 -2.4324 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1275 0.0641 -1.6708 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6300 2.1645 1.7566 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3650 2.7047 0.0752 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5115 1.5288 -2.7986 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7281 2.2632 0.7605 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8673 4.6998 -1.1392 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5323 -1.4289 0.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2854 1.9266 3.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5591 -3.7095 0.2634 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2344 -3.9246 1.9793 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7595 0.9326 0.2176 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1545 -2.5560 1.8659 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5216 -3.5016 -1.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9710 -2.9146 1.7405 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2902 -2.7444 -2.5333 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3341 -2.4366 1.3747 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6881 -2.2802 -2.8701 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2159 -2.1237 -0.9221 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 19 1 0 0 0 0 2 15 1 0 0 0 0 2 18 1 0 0 0 0 3 15 1 0 0 0 0 3 20 1 0 0 0 0 4 12 1 0 0 0 0 4 44 1 0 0 0 0 5 13 1 0 0 0 0 5 45 1 0 0 0 0 6 19 1 0 0 0 0 6 22 1 0 0 0 0 7 14 1 0 0 0 0 7 46 1 0 0 0 0 8 16 1 0 0 0 0 8 47 1 0 0 0 0 9 17 1 0 0 0 0 9 48 1 0 0 0 0 10 21 1 0 0 0 0 10 51 1 0 0 0 0 11 12 1 0 0 0 0 11 20 1 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 12 32 1 0 0 0 0 13 16 1 0 0 0 0 13 33 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 16 19 1 0 0 0 0 16 36 1 0 0 0 0 17 18 1 0 0 0 0 17 37 1 0 0 0 0 18 21 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 23 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 24 2 0 0 0 0 23 52 1 0 0 0 0 24 25 1 0 0 0 0 24 53 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 54 1 0 0 0 0 27 29 2 0 0 0 0 27 55 1 0 0 0 0 28 30 2 0 0 0 0 28 56 1 0 0 0 0 29 30 1 0 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(2R,3S,4S,5R,6R)-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(E)-3-phenylprop-2-enoxy]oxane-3,4,5-triol

4.2 InChl

InChI=1S/C20H28O10/c21-9-12-14(22)17(25)20(29-12)28-10-13-15(23)16(24)18(26)19(30-13)27-8-4-7-11-5-2-1-3-6-11/h1-7,12-26H,8-10H2/b7-4+/t12-,13+,14-,15+,16-,17+,18+,19+,20+/m0/s1

4.3 InChlKey

IEBFEMIXXHIISM-YZOUKVLTSA-N

4.4 Canonical SMILES

C1=CC=C(C=C1)C=CCOC2C(C(C(C(O2)COC3C(C(C(O3)CO)O)O)O)O)O

4.5 lsomeric SMILES

C1=CC=C(C=C1)/C=C/CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H](O3)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 30 32 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -6.98521 0.0877853 0 0
M  V30 2 C -6.11919 0.587785 0 0
M  V30 3 C -5.25316 0.0877853 0 0
M  V30 4 C -5.25316 -0.912215 0 0
M  V30 5 C -6.11919 -1.41221 0 0
M  V30 6 C -6.98521 -0.912215 0 0
M  V30 7 C -4.38714 -1.41221 0 0
M  V30 8 C -3.52111 -0.912215 0 0
M  V30 9 C -2.65508 -1.41221 0 0
M  V30 10 O -1.78906 -0.912215 0 0
M  V30 11 C -1.78906 0.0877853 0 0
M  V30 12 C -2.65508 0.587785 0 0
M  V30 13 C -2.65508 1.58779 0 0
M  V30 14 C -1.78906 2.08779 0 0
M  V30 15 C -0.923034 1.58779 0 0
M  V30 16 O -0.923034 0.587785 0 0
M  V30 17 C -0.0570084 2.08779 0 0
M  V30 18 O 0.809017 1.58779 0 0
M  V30 19 C 0.809017 0.587785 0 0
M  V30 20 C 1.61803 3.33067e-16 0 0
M  V30 21 C 1.30902 -0.951057 0 0
M  V30 22 C 0.309017 -0.951057 0 0
M  V30 23 O 0 -0 0 0
M  V30 24 C -0.278768 -1.76007 0 0
M  V30 25 O -1.27329 -1.65555 0 0
M  V30 26 O 1.8968 -1.76007 0 0
M  V30 27 O 2.56909 0.309017 0 0
M  V30 28 O -1.78906 3.08779 0 0
M  V30 29 O -3.52111 2.08779 0 0
M  V30 30 O -3.52111 0.0877853 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 4 5
M  V30 6 1 4 7
M  V30 7 2 5 6
M  V30 8 2 7 8
M  V30 9 1 8 9
M  V30 10 1 9 10
M  V30 11 1 10 11
M  V30 12 1 11 16
M  V30 13 1 11 12
M  V30 14 1 12 13
M  V30 15 1 12 30
M  V30 16 1 13 14
M  V30 17 1 13 29
M  V30 18 1 14 15
M  V30 19 1 14 28
M  V30 20 1 15 16
M  V30 21 1 15 17
M  V30 22 1 17 18
M  V30 23 1 18 19
M  V30 24 1 19 23
M  V30 25 1 19 20
M  V30 26 1 20 21
M  V30 27 1 20 27
M  V30 28 1 21 22
M  V30 29 1 21 26
M  V30 30 1 22 23
M  V30 31 1 22 24
M  V30 32 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

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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