CAS号:83480-64-2-人参皂苷Rd2 - Ginsenoside Rd2-科华智慧

1. 主信息

英文名:	Ginsenoside Rd2
中文名:	人参皂苷Rd2
CAS编号:	83480-64-2
化学分子式：	C₄₇H₈₀O₁₇
化学分子量：	917.1 g/mol
SMILES：	CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)C)C)O)C)OC6C(C(C(C(O6)COC7C(C(C(CO7)O)O)O)O)O)O)C
来源：	-
结构类型：	三萜类
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	10mg	HPLC≥98%	1920	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

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(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-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]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]oxane-3,4,5-triol

4.2 InChl

InChI=1S/C47H80O17/c1-22(2)10-9-14-47(8,64-42-39(58)36(55)34(53)27(62-42)21-60-40-37(56)32(51)25(50)20-59-40)23-11-16-46(7)31(23)24(49)18-29-44(5)15-13-30(43(3,4)28(44)12-17-45(29,46)6)63-41-38(57)35(54)33(52)26(19-48)61-41/h10,23-42,48-58H,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-,44-,45+,46+,47-/m0/s1

4.3 InChlKey

ZTQSADJAYQOCDD-FDDSVCGKSA-N

4.4 Canonical SMILES

CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)C)C)O)C)OC6C(C(C(C(O6)COC7C(C(C(CO7)O)O)O)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)C)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O)O)O)O)C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 64 70 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 1.83896 -6.22402 0 0
M  V30 2 C 2.83896 -6.22402 0 0
M  V30 3 C 3.33896 -5.35799 0 0
M  V30 4 C 2.83896 -4.49197 0 0
M  V30 5 C 3.33896 -3.62594 0 0
M  V30 6 C 2.83896 -2.75992 0 0
M  V30 7 C 1.97293 -3.25992 0 0
M  V30 8 C 2.33896 -1.89389 0 0
M  V30 9 C 2.7457 -0.980345 0 0
M  V30 10 C 2.00255 -0.311214 0 0
M  V30 11 C 1.13653 -0.811214 0 0
M  V30 12 C 1.34444 -1.78936 0 0
M  V30 13 C 0.601292 -2.45849 0 0
M  V30 14 C -0.349764 -2.14948 0 0
M  V30 15 C -0.557676 -1.17133 0 0
M  V30 16 C 0.185469 -0.502197 0 0
M  V30 17 C -0.0224428 0.47595 0 0
M  V30 18 C -0.973499 0.784967 0 0
M  V30 19 C -1.71664 0.115837 0 0
M  V30 20 C -1.50873 -0.862311 0 0
M  V30 21 C -2.25188 -1.53144 0 0
M  V30 22 C -3.20293 -1.22242 0 0
M  V30 23 C -3.41085 -0.244277 0 0
M  V30 24 C -2.6677 0.424854 0 0
M  V30 25 C -3.33683 1.168 0 0
M  V30 26 C -2.35868 1.37591 0 0
M  V30 27 O -4.3619 0.06474 0 0
M  V30 28 C -4.56981 1.04289 0 0
M  V30 29 C -3.82667 1.71202 0 0
M  V30 30 C -4.03458 2.69017 0 0
M  V30 31 C -4.98564 2.99918 0 0
M  V30 32 C -5.72878 2.33005 0 0
M  V30 33 O -5.52087 1.3519 0 0
M  V30 34 C -6.67984 2.63907 0 0
M  V30 35 O -6.88775 3.61722 0 0
M  V30 36 O -5.19355 3.97733 0 0
M  V30 37 O -3.29144 3.3593 0 0
M  V30 38 O -2.87561 1.403 0 0
M  V30 39 C -1.30082 -1.84046 0 0
M  V30 40 C 0.928614 0.166933 0 0
M  V30 41 O 0.809204 -3.43664 0 0
M  V30 42 C 0.54874 -0.00219742 0 0
M  V30 43 O 3.70498 -2.25992 0 0
M  V30 44 C 3.70498 -1.25992 0 0
M  V30 45 C 4.57101 -0.759916 0 0
M  V30 46 C 4.57101 0.240084 0 0
M  V30 47 C 3.70498 0.740084 0 0
M  V30 48 C 2.83896 0.240084 0 0
M  V30 49 O 2.83896 -0.759916 0 0
M  V30 50 C 1.97293 0.740084 0 0
M  V30 51 O 1.97293 1.74008 0 0
M  V30 52 C 1.10691 2.24008 0 0
M  V30 53 C 1.10691 3.24008 0 0
M  V30 54 C 0.240883 3.74008 0 0
M  V30 55 C -0.625143 3.24008 0 0
M  V30 56 C -0.625143 2.24008 0 0
M  V30 57 O 0.240883 1.74008 0 0
M  V30 58 O -1.49117 3.74008 0 0
M  V30 59 O 0.240883 4.74008 0 0
M  V30 60 O 1.97293 3.74008 0 0
M  V30 61 O 3.70498 1.74008 0 0
M  V30 62 O 5.43704 0.740084 0 0
M  V30 63 O 5.43704 -1.25992 0 0
M  V30 64 C 3.33896 -7.09004 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 64
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 43
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 42
M  V30 17 1 12 13
M  V30 18 1 13 14
M  V30 19 1 13 41
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 40
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 39
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 43 44
M  V30 50 1 44 49
M  V30 51 1 44 45
M  V30 52 1 45 46
M  V30 53 1 45 63
M  V30 54 1 46 47
M  V30 55 1 46 62
M  V30 56 1 47 48
M  V30 57 1 47 61
M  V30 58 1 48 49
M  V30 59 1 48 50
M  V30 60 1 50 51
M  V30 61 1 51 52
M  V30 62 1 52 57
M  V30 63 1 52 53
M  V30 64 1 53 54
M  V30 65 1 53 60
M  V30 66 1 54 55
M  V30 67 1 54 59
M  V30 68 1 55 56
M  V30 69 1 55 58
M  V30 70 1 56 57
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