CAS号:102841-42-9-桑皮苷A - Mulberroside A-科华智慧

1. 主信息

英文名:	Mulberroside A
中文名:	桑皮苷A
CAS编号:	102841-42-9
化学分子式：	C₂₆H₃₂O₁₄
化学分子量：	568.5 g/mol
SMILES：	C1=CC(=C(C=C1OC2C(C(C(C(O2)CO)O)O)O)O)C=CC3=CC(=CC(=C3)OC4C(C(C(C(O4)CO)O)O)O)O
来源：	桑
结构类型：	二苯乙烯类
其它名称或标识：	mulberroside A

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%	196	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 72 75 0 1 0 0 0 0 0999 V2000 4.4604 -1.3673 0.8776 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6385 -1.0554 -0.4050 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7819 -4.5576 -0.8922 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4623 -3.4778 -0.9666 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5885 -1.6305 1.6879 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2703 0.7600 0.2127 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7147 0.5997 0.8317 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7751 0.8547 -1.4297 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3856 -0.5381 -1.1485 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8640 2.3846 -0.2881 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9326 -2.3503 1.3251 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9285 -3.4885 0.6591 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5959 -1.1114 -0.2483 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1971 5.3447 0.8302 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2209 -3.4374 -0.1282 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2836 -2.6724 -0.9173 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.8570 -1.1387 0.5681 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.9321 0.3881 0.5464 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0231 -2.5372 0.1838 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4042 -1.6097 0.6664 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6089 -1.3342 -0.2538 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.9685 0.9748 -0.4854 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3364 -0.5614 0.0928 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5722 0.3677 -0.3505 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0019 -3.2429 1.0703 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2952 -3.1282 0.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9214 1.6987 0.7074 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4343 0.9831 -1.1912 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5579 1.5498 0.4534 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6786 -0.1342 -0.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8227 2.2317 -1.3031 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4720 2.9739 0.8336 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7452 2.6762 0.3257 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6998 1.2457 -0.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3114 -0.0030 -0.5929 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4555 2.3632 -1.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6593 4.1003 0.7058 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2958 3.9516 0.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3050 2.5188 0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7262 1.4089 -0.4567 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6591 -3.8257 0.7993 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9691 -2.5280 -1.9575 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3299 -1.5437 -0.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7395 0.8030 1.5427 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5129 -2.2252 -0.7378 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2200 -1.4888 0.6434 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9512 -1.2961 1.6169 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3553 0.8255 -1.5004 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8448 -0.2710 -0.8481 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1222 0.6794 0.6039 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4446 -3.5162 2.0341 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6030 -4.1402 0.5877 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6735 -3.4872 -0.3910 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8409 -3.6214 1.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3787 -4.2230 -1.7114 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7769 -3.6098 -0.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1684 -1.2878 2.4952 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4660 0.4198 -0.6770 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8618 -0.3913 -1.9546 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5180 2.5391 0.6075 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2954 -2.8192 1.8903 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8822 -4.4575 0.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1123 0.5642 0.4059 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1429 -1.1133 -0.7637 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4065 3.1045 -1.5831 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5347 3.0897 1.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0122 3.3486 -1.1769 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6663 4.8332 0.3519 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6978 3.3794 0.3274 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3294 0.5486 -0.7327 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1906 -1.8803 -0.2195 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4932 6.0057 0.7136 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 23 1 0 0 0 0 2 20 1 0 0 0 0 2 24 1 0 0 0 0 3 15 1 0 0 0 0 3 55 1 0 0 0 0 4 16 1 0 0 0 0 4 56 1 0 0 0 0 5 17 1 0 0 0 0 5 57 1 0 0 0 0 6 18 1 0 0 0 0 6 58 1 0 0 0 0 7 23 1 0 0 0 0 7 27 1 0 0 0 0 8 24 1 0 0 0 0 8 28 1 0 0 0 0 9 21 1 0 0 0 0 9 59 1 0 0 0 0 10 22 1 0 0 0 0 10 60 1 0 0 0 0 11 25 1 0 0 0 0 11 61 1 0 0 0 0 12 26 1 0 0 0 0 12 62 1 0 0 0 0 13 35 1 0 0 0 0 13 71 1 0 0 0 0 14 37 1 0 0 0 0 14 72 1 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 15 41 1 0 0 0 0 16 21 1 0 0 0 0 16 42 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 17 43 1 0 0 0 0 18 22 1 0 0 0 0 18 44 1 0 0 0 0 19 25 1 0 0 0 0 19 45 1 0 0 0 0 20 26 1 0 0 0 0 20 47 1 0 0 0 0 21 23 1 0 0 0 0 21 46 1 0 0 0 0 22 24 1 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 29 2 0 0 0 0 27 32 1 0 0 0 0 28 30 2 0 0 0 0 28 31 1 0 0 0 0 29 33 1 0 0 0 0 29 63 1 0 0 0 0 30 35 1 0 0 0 0 30 64 1 0 0 0 0 31 36 2 0 0 0 0 31 65 1 0 0 0 0 32 37 2 0 0 0 0 32 66 1 0 0 0 0 33 38 2 0 0 0 0 33 39 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 34 40 1 0 0 0 0 36 67 1 0 0 0 0 37 38 1 0 0 0 0 38 68 1 0 0 0 0 39 40 2 0 0 0 0 39 69 1 0 0 0 0 40 70 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(2S,3R,4S,5S,6R)-2-[3-hydroxy-4-[(E)-2-[3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

4.2 InChl

InChI=1S/C26H32O14/c27-9-17-19(31)21(33)23(35)25(39-17)37-14-4-3-12(16(30)8-14)2-1-11-5-13(29)7-15(6-11)38-26-24(36)22(34)20(32)18(10-28)40-26/h1-8,17-36H,9-10H2/b2-1+/t17-,18-,19-,20-,21+,22+,23-,24-,25-,26-/m1/s1

4.3 InChlKey

HPSWAEGGWLOOKT-VUNDNAJOSA-N

4.4 Canonical SMILES

C1=CC(=C(C=C1OC2C(C(C(C(O2)CO)O)O)O)O)C=CC3=CC(=CC(=C3)OC4C(C(C(C(O4)CO)O)O)O)O

4.5 lsomeric SMILES

C1=CC(=C(C=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)/C=C/C3=CC(=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 43 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 7.79423 1.5 0 0
M  V30 2 C 6.9282 1 0 0
M  V30 3 C 6.06218 1.5 0 0
M  V30 4 C 6.06218 2.5 0 0
M  V30 5 C 6.9282 3 0 0
M  V30 6 C 7.79423 2.5 0 0
M  V30 7 O 8.66025 3 0 0
M  V30 8 C 9.52628 2.5 0 0
M  V30 9 C 10.3923 3 0 0
M  V30 10 C 11.2583 2.5 0 0
M  V30 11 C 11.2583 1.5 0 0
M  V30 12 C 10.3923 1 0 0
M  V30 13 O 9.52628 1.5 0 0
M  V30 14 C 10.3923 7.10543e-15 0 0
M  V30 15 O 9.52628 -0.5 0 0
M  V30 16 O 12.1244 1 0 0
M  V30 17 O 12.1244 3 0 0
M  V30 18 O 10.3923 4 0 0
M  V30 19 O 5.19615 3 0 0
M  V30 20 C 5.19615 1 0 0
M  V30 21 C 5.19615 1.33227e-15 0 0
M  V30 22 C 4.33013 -0.5 0 0
M  V30 23 C 4.33013 -1.5 0 0
M  V30 24 C 3.4641 -2 0 0
M  V30 25 C 2.59808 -1.5 0 0
M  V30 26 C 2.59808 -0.5 0 0
M  V30 27 C 3.4641 -4.44089e-16 0 0
M  V30 28 O 1.73205 -7.77156e-16 0 0
M  V30 29 C 0.866025 -0.5 0 0
M  V30 30 C 0.866025 -1.5 0 0
M  V30 31 C 1.11022e-16 -2 0 0
M  V30 32 C -0.866025 -1.5 0 0
M  V30 33 C -0.866025 -0.5 0 0
M  V30 34 O -0 -0 0 0
M  V30 35 C -1.73205 -1.22125e-15 0 0
M  V30 36 O -2.59808 -0.5 0 0
M  V30 37 O -1.73205 -2 0 0
M  V30 38 O -2.22045e-16 -3 0 0
M  V30 39 O 1.73205 -2 0 0
M  V30 40 O 3.4641 -3 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 20
M  V30 6 1 4 5
M  V30 7 1 4 19
M  V30 8 2 5 6
M  V30 9 1 6 7
M  V30 10 1 7 8
M  V30 11 1 8 13
M  V30 12 1 8 9
M  V30 13 1 9 10
M  V30 14 1 9 18
M  V30 15 1 10 11
M  V30 16 1 10 17
M  V30 17 1 11 12
M  V30 18 1 11 16
M  V30 19 1 12 13
M  V30 20 1 12 14
M  V30 21 1 14 15
M  V30 22 2 20 21
M  V30 23 1 21 22
M  V30 24 1 22 27
M  V30 25 2 22 23
M  V30 26 1 23 24
M  V30 27 2 24 25
M  V30 28 1 24 40
M  V30 29 1 25 26
M  V30 30 2 26 27
M  V30 31 1 26 28
M  V30 32 1 28 29
M  V30 33 1 29 34
M  V30 34 1 29 30
M  V30 35 1 30 31
M  V30 36 1 30 39
M  V30 37 1 31 32
M  V30 38 1 31 38
M  V30 39 1 32 33
M  V30 40 1 32 37
M  V30 41 1 33 34
M  V30 42 1 33 35
M  V30 43 1 35 36
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
桑白皮	Cortex Mori	-
月季花	Chinese rose flower	Flos Rosae chinensis

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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