CAS号:52705-93-8-人参皂苷Rd - Ginsenoside Rd-科华智慧

1. 主信息

英文名:	Ginsenoside Rd
中文名:	人参皂苷Rd
CAS编号:	52705-93-8
化学分子式：	C₄₈H₈₂O₁₈
化学分子量：	947.2 g/mol
SMILES：	CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)OC7C(C(C(C(O7)CO)O)O)O)C
来源：	三七人参竹节参
结构类型：	三萜类
其它名称或标识：	ginsenoside Rd ginsenoside-Rd

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%	200	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

补充中

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4. 国际命名与标识

4.1 IUPAC Name

(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

4.2 InChl

InChI=1S/C48H82O18/c1-22(2)10-9-14-48(8,66-42-39(60)36(57)33(54)26(20-50)62-42)23-11-16-47(7)31(23)24(52)18-29-45(5)15-13-30(44(3,4)28(45)12-17-46(29,47)6)64-43-40(37(58)34(55)27(21-51)63-43)65-41-38(59)35(56)32(53)25(19-49)61-41/h10,23-43,49-60H,9,11-21H2,1-8H3/t23-,24+,25+,26+,27+,28-,29+,30-,31-,32+,33+,34+,35-,36-,37-,38+,39+,40+,41-,42-,43-,45-,46+,47+,48-/m0/s1

4.3 InChlKey

RLDVZILFNVRJTL-IWFVLDDISA-N

4.4 Canonical SMILES

CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)OC7C(C(C(C(O7)CO)O)O)O)C

4.5 lsomeric SMILES

CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 66 72 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 2.04706 -6.29733 0 0
M  V30 2 C 3.04706 -6.29733 0 0
M  V30 3 C 3.54706 -5.43131 0 0
M  V30 4 C 3.04706 -4.56528 0 0
M  V30 5 C 3.54706 -3.69926 0 0
M  V30 6 C 3.04706 -2.83323 0 0
M  V30 7 C 2.18104 -3.33323 0 0
M  V30 8 C 2.54706 -1.96721 0 0
M  V30 9 C 2.9538 -1.05366 0 0
M  V30 10 C 2.21065 -0.384529 0 0
M  V30 11 C 1.34463 -0.884529 0 0
M  V30 12 C 1.55254 -1.86268 0 0
M  V30 13 C 0.809395 -2.53181 0 0
M  V30 14 C -0.141662 -2.22279 0 0
M  V30 15 C -0.349573 -1.24464 0 0
M  V30 16 C 0.393571 -0.575512 0 0
M  V30 17 C 0.18566 0.402635 0 0
M  V30 18 C -0.765397 0.711652 0 0
M  V30 19 C -1.50854 0.0425217 0 0
M  V30 20 C -1.30063 -0.935626 0 0
M  V30 21 C -2.04377 -1.60476 0 0
M  V30 22 C -2.99483 -1.29574 0 0
M  V30 23 C -3.20274 -0.317592 0 0
M  V30 24 C -2.4596 0.351539 0 0
M  V30 25 C -3.12873 1.09468 0 0
M  V30 26 C -2.15058 1.3026 0 0
M  V30 27 O -4.1538 -0.00857493 0 0
M  V30 28 C -4.36171 0.969573 0 0
M  V30 29 C -3.61857 1.6387 0 0
M  V30 30 C -3.82648 2.61685 0 0
M  V30 31 C -4.77753 2.92587 0 0
M  V30 32 C -5.52068 2.25674 0 0
M  V30 33 O -5.31277 1.27859 0 0
M  V30 34 C -6.47174 2.56575 0 0
M  V30 35 O -6.67965 3.5439 0 0
M  V30 36 O -4.98545 3.90402 0 0
M  V30 37 O -3.08333 3.28598 0 0
M  V30 38 O -2.66751 1.32969 0 0
M  V30 39 C -1.92436 1.99882 0 0
M  V30 40 C -0.973308 1.6898 0 0
M  V30 41 C -0.230164 2.35893 0 0
M  V30 42 C -0.438075 3.33708 0 0
M  V30 43 C -1.38913 3.6461 0 0
M  V30 44 O -2.13228 2.97696 0 0
M  V30 45 C -1.59704 4.62424 0 0
M  V30 46 O -0.853899 5.29337 0 0
M  V30 47 O 0.30507 4.00621 0 0
M  V30 48 O 0.720893 2.04991 0 0
M  V30 49 O -0.765397 0.711652 0 0
M  V30 50 C -1.09272 -1.91377 0 0
M  V30 51 C 1.13672 0.0936183 0 0
M  V30 52 O 1.01731 -3.50996 0 0
M  V30 53 C 0.756843 -0.0755123 0 0
M  V30 54 O 3.91309 -2.33323 0 0
M  V30 55 C 3.91309 -1.33323 0 0
M  V30 56 C 4.77911 -0.833231 0 0
M  V30 57 C 4.77911 0.166769 0 0
M  V30 58 C 3.91309 0.666769 0 0
M  V30 59 C 3.04706 0.166769 0 0
M  V30 60 O 3.04706 -0.833231 0 0
M  V30 61 C 2.18104 0.666769 0 0
M  V30 62 O 2.18104 1.66677 0 0
M  V30 63 O 3.91309 1.66677 0 0
M  V30 64 O 5.64514 0.666769 0 0
M  V30 65 O 5.64514 -1.33323 0 0
M  V30 66 C 3.54706 -7.16336 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 66
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 1 5 6
M  V30 7 1 6 7
M  V30 8 1 6 8
M  V30 9 1 6 54
M  V30 10 1 8 12
M  V30 11 1 8 9
M  V30 12 1 9 10
M  V30 13 1 10 11
M  V30 14 1 11 16
M  V30 15 1 11 12
M  V30 16 1 11 53
M  V30 17 1 12 13
M  V30 18 1 13 14
M  V30 19 1 13 52
M  V30 20 1 14 15
M  V30 21 1 15 20
M  V30 22 1 15 16
M  V30 23 1 16 17
M  V30 24 1 16 51
M  V30 25 1 17 18
M  V30 26 1 18 19
M  V30 27 1 19 24
M  V30 28 1 19 20
M  V30 29 1 20 21
M  V30 30 1 20 50
M  V30 31 1 21 22
M  V30 32 1 22 23
M  V30 33 1 23 24
M  V30 34 1 23 27
M  V30 35 1 24 25
M  V30 36 1 24 26
M  V30 37 1 27 28
M  V30 38 1 28 33
M  V30 39 1 28 29
M  V30 40 1 29 30
M  V30 41 1 29 38
M  V30 42 1 30 31
M  V30 43 1 30 37
M  V30 44 1 31 32
M  V30 45 1 31 36
M  V30 46 1 32 33
M  V30 47 1 32 34
M  V30 48 1 34 35
M  V30 49 1 38 39
M  V30 50 1 39 44
M  V30 51 1 39 40
M  V30 52 1 40 41
M  V30 53 1 40 49
M  V30 54 1 41 42
M  V30 55 1 41 48
M  V30 56 1 42 43
M  V30 57 1 42 47
M  V30 58 1 43 44
M  V30 59 1 43 45
M  V30 60 1 45 46
M  V30 61 1 54 55
M  V30 62 1 55 60
M  V30 63 1 55 56
M  V30 64 1 56 57
M  V30 65 1 56 65
M  V30 66 1 57 58
M  V30 67 1 57 64
M  V30 68 1 58 59
M  V30 69 1 58 63
M  V30 70 1 59 60
M  V30 71 1 59 61
M  V30 72 1 61 62
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
绞股蓝	Gynostemmae Pentaphylli Herba	-

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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