CAS号:512-69-6-D-棉子糖 - Raffinose-科华智慧

1. 主信息

英文名:	Raffinose
中文名:	D-棉子糖
CAS编号:	512-69-6
化学分子式：	C₁₈H₃₂O₁₆
化学分子量：	504.4 g/mol
SMILES：	C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)O)CO)O)O)O)O)O)O)O
来源：	地黄吊石苣苔黄瓜
结构类型：	糖类
其它名称或标识：	Gossypose Melitose Melitriose Raffinose

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%	64	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 66 68 0 1 0 0 0 0 0999 V2000 -2.8577 -1.1004 0.0069 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0627 1.2206 -0.4137 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7193 -0.1993 -0.4787 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9291 0.4606 0.0157 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8382 0.0452 2.2497 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1963 1.8516 0.2376 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9172 0.9030 1.2211 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3117 -3.2967 -1.6523 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2170 -4.2195 -0.5895 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1138 -2.6145 1.6177 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3373 -1.5096 -1.1776 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6241 2.3354 -1.8983 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1564 1.2514 -2.7282 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8862 3.6897 0.0885 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3969 1.1510 -0.2483 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8428 -1.4340 2.7525 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7577 -0.0125 -0.1769 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6121 0.2364 1.0662 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9756 1.7055 0.9561 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7800 -1.0462 -0.9259 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8386 2.3097 0.1271 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2424 -2.4328 -1.2837 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0511 -0.6950 0.6870 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4670 -3.0539 -0.1236 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5735 -2.0704 0.4159 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5842 -0.3341 -1.4222 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9974 0.3440 1.0751 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9449 1.4192 0.3081 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6190 1.8848 -0.9850 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9036 3.1916 0.9415 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4352 0.7511 -1.6059 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4070 0.1720 -0.5738 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6544 -0.2165 0.7055 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5927 -0.6874 1.8114 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4765 -0.4316 1.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1013 2.1963 1.9268 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1021 -0.6138 -1.8761 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2154 2.8787 -0.7313 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5714 -2.3528 -2.1488 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7708 -0.7594 1.5133 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1469 -3.3910 0.6674 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3974 -1.9916 -0.3032 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9959 -0.4950 -2.3279 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2777 0.4771 -1.6651 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5060 1.3126 1.2283 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5065 0.0507 2.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4800 2.2957 0.7770 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2784 2.7376 -0.7836 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4182 2.6176 1.7376 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4427 4.0373 1.3793 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7623 -0.0301 -1.9799 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9394 -0.6867 -0.9962 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9410 -1.0203 0.4814 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4107 0.2505 3.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3746 2.8043 0.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7888 -2.8753 -2.3873 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8192 -3.9525 -1.3047 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3972 -2.6654 2.2731 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0582 0.1545 2.3341 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3706 -1.3456 1.4119 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8685 -1.6817 -1.9737 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1275 3.0493 -1.4631 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6784 0.5157 -3.0914 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3010 4.2430 0.6335 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9819 1.8356 0.3027 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4602 -1.7272 3.4443 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 20 1 0 0 0 0 2 17 1 0 0 0 0 2 21 1 0 0 0 0 3 20 1 0 0 0 0 3 23 1 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 5 18 1 0 0 0 0 5 54 1 0 0 0 0 6 19 1 0 0 0 0 6 55 1 0 0 0 0 7 28 1 0 0 0 0 7 33 1 0 0 0 0 8 22 1 0 0 0 0 8 56 1 0 0 0 0 9 24 1 0 0 0 0 9 57 1 0 0 0 0 10 25 1 0 0 0 0 10 58 1 0 0 0 0 11 26 1 0 0 0 0 11 61 1 0 0 0 0 12 29 1 0 0 0 0 12 62 1 0 0 0 0 13 31 1 0 0 0 0 13 63 1 0 0 0 0 14 30 1 0 0 0 0 14 64 1 0 0 0 0 15 32 1 0 0 0 0 15 65 1 0 0 0 0 16 34 1 0 0 0 0 16 66 1 0 0 0 0 17 18 1 0 0 0 0 17 26 1 0 0 0 0 18 19 1 0 0 0 0 18 35 1 0 0 0 0 19 21 1 0 0 0 0 19 36 1 0 0 0 0 20 22 1 0 0 0 0 20 37 1 0 0 0 0 21 30 1 0 0 0 0 21 38 1 0 0 0 0 22 24 1 0 0 0 0 22 39 1 0 0 0 0 23 25 1 0 0 0 0 23 27 1 0 0 0 0 23 40 1 0 0 0 0 24 25 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 28 29 1 0 0 0 0 28 47 1 0 0 0 0 29 31 1 0 0 0 0 29 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 31 32 1 0 0 0 0 31 51 1 0 0 0 0 32 33 1 0 0 0 0 32 52 1 0 0 0 0 33 34 1 0 0 0 0 33 53 1 0 0 0 0 34 59 1 0 0 0 0 34 60 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(2S,3R,4S,5R,6R)-2-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

4.2 InChl

InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1

4.3 InChlKey

MUPFEKGTMRGPLJ-ZQSKZDJDSA-N

4.4 Canonical SMILES

C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)O)CO)O)O)O)O)O)O)O

4.5 lsomeric SMILES

C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO)O)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 34 36 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 5.65544 0.586455 0 0
M  V30 2 C 5.65544 -0.413545 0 0
M  V30 3 C 6.52147 -0.913545 0 0
M  V30 4 C 6.52147 -1.91355 0 0
M  V30 5 C 5.65544 -2.41355 0 0
M  V30 6 C 4.78942 -1.91355 0 0
M  V30 7 O 4.78942 -0.913545 0 0
M  V30 8 O 3.92339 -2.41355 0 0
M  V30 9 C 3.05736 -1.91355 0 0
M  V30 10 C 2.19134 -2.41355 0 0
M  V30 11 C 2.19134 -3.41355 0 0
M  V30 12 C 1.32531 -3.91355 0 0
M  V30 13 C 0.459289 -3.41355 0 0
M  V30 14 C 0.459289 -2.41355 0 0
M  V30 15 O 1.32531 -1.91355 0 0
M  V30 16 O -0.406737 -1.91355 0 0
M  V30 17 C -0.406737 -0.913545 0 0
M  V30 18 C -1.40126 -0.809017 0 0
M  V30 19 C -1.60917 0.169131 0 0
M  V30 20 C -0.743145 0.669131 0 0
M  V30 21 O -0 -0 0 0
M  V30 22 C -0.638616 1.66365 0 0
M  V30 23 O 0.274929 2.07039 0 0
M  V30 24 O -2.52272 0.575867 0 0
M  V30 25 O -2.07039 -1.55216 0 0
M  V30 26 C 0.459289 -1.41355 0 0
M  V30 27 O 1.32531 -0.913545 0 0
M  V30 28 O -0.406737 -3.91355 0 0
M  V30 29 O 1.32531 -4.91355 0 0
M  V30 30 O 3.05736 -3.91355 0 0
M  V30 31 O 5.65544 -3.41355 0 0
M  V30 32 O 7.38749 -2.41355 0 0
M  V30 33 O 7.38749 -0.413545 0 0
M  V30 34 O 6.52147 1.08645 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 34
M  V30 3 1 2 7
M  V30 4 1 2 3
M  V30 5 1 3 4
M  V30 6 1 3 33
M  V30 7 1 4 5
M  V30 8 1 4 32
M  V30 9 1 5 6
M  V30 10 1 5 31
M  V30 11 1 6 7
M  V30 12 1 6 8
M  V30 13 1 8 9
M  V30 14 1 9 10
M  V30 15 1 10 15
M  V30 16 1 10 11
M  V30 17 1 11 12
M  V30 18 1 11 30
M  V30 19 1 12 13
M  V30 20 1 12 29
M  V30 21 1 13 14
M  V30 22 1 13 28
M  V30 23 1 14 15
M  V30 24 1 14 16
M  V30 25 1 16 17
M  V30 26 1 17 21
M  V30 27 1 17 18
M  V30 28 1 17 26
M  V30 29 1 18 19
M  V30 30 1 18 25
M  V30 31 1 19 20
M  V30 32 1 19 24
M  V30 33 1 20 21
M  V30 34 1 20 22
M  V30 35 1 22 23
M  V30 36 1 26 27
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
巴戟天	Morindae Officilis Radix	-
白扁豆	White Hyacinth Bean	Semen Lablab Album
斑蝥	Mylabris	-
半枝莲	all - grass of Barbed Skullcap	Herba Scutellariae barbatae
扁豆	Niger Bean	Lablab niger
扁豆根	Radix Dolichoris lablab	-
扁豆花	flower of Hyacinth Dolichos	Flos Dolichoris
扁豆藤	Caulis Dolichoris lablab	-
扁豆叶	Folium Dolichoris lablab	-

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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