CAS号:114906-75-1-刺五加皂苷 C4 - ciwujianoside C4-科华智慧

1. 主信息

英文名:	ciwujianoside C4
中文名:	刺五加皂苷 C4
CAS编号:	114906-75-1
化学分子式：	C₆₁H₉₈O₂₆
化学分子量：	1247.4 g/mol
SMILES：	CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)C)OC9C(C(C(CO9)O)O)OC1C(C(C(C(O1)C)O)O)O)C)(C)C)O)O)O)COC(=O)C)O)O)O
来源：	合成化合物
结构类型：	-
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)	环境要求	货期	说明
科华智慧	5mg	98%	6400	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)-6-[[(2R,3R,4R,5S,6R)-6-(acetyloxymethyl)-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

4.2 InChl

InChI=1S/C61H98O26/c1-25-36(64)40(68)44(72)51(80-25)85-48-32(24-77-27(3)62)83-50(47(75)43(48)71)79-23-31-39(67)42(70)46(74)53(82-31)87-55(76)61-19-17-56(4,5)21-29(61)28-11-12-34-58(8)15-14-35(57(6,7)33(58)13-16-60(34,10)59(28,9)18-20-61)84-54-49(38(66)30(63)22-78-54)86-52-45(73)41(69)37(65)26(2)81-52/h11,25-26,29-54,63-75H,12-24H2,1-10H3/t25-,26-,29-,30-,31+,32+,33-,34+,35-,36-,37-,38-,39+,40+,41+,42-,43+,44+,45+,46+,47+,48+,49+,50+,51-,52-,53-,54-,58-,59+,60+,61-/m0/s1

4.3 InChlKey

RHHSFOQSESHVRS-WYRPNKAHSA-N

4.4 Canonical SMILES

CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)C)OC9C(C(C(CO9)O)O)OC1C(C(C(C(O1)C)O)O)O)C)(C)C)O)O)O)COC(=O)C)O)O)O

4.5 lsomeric SMILES

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@@]45CC[C@@]6(C(=CC[C@H]7[C@]6(CC[C@@H]8[C@@]7(CC[C@@H](C8(C)C)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)C)C)[C@@H]4CC(CC5)(C)C)C)O)O)O)COC(=O)C)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 87 96 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 8.5027 4.90263 0 0
M  V30 2 C 9.43935 5.1536 0 0
M  V30 3 C 9.69033 6.09026 0 0
M  V30 4 C 10.627 6.34123 0 0
M  V30 5 C 11.3127 5.65555 0 0
M  V30 6 C 11.0617 4.7189 0 0
M  V30 7 O 10.125 4.46792 0 0
M  V30 8 O 11.7474 4.03322 0 0
M  V30 9 C 11.4964 3.09656 0 0
M  V30 10 C 10.5597 2.84559 0 0
M  V30 11 O 10.3088 1.90893 0 0
M  V30 12 C 10.9944 1.22325 0 0
M  V30 13 C 11.9311 1.47423 0 0
M  V30 14 C 12.1821 2.41089 0 0
M  V30 15 O 13.1187 2.66186 0 0
M  V30 16 O 12.6168 0.788551 0 0
M  V30 17 O 10.7435 0.286599 0 0
M  V30 18 C 11.4291 -0.399081 0 0
M  V30 19 C 11.1782 -1.33574 0 0
M  V30 20 C 11.8638 -2.02142 0 0
M  V30 21 C 11.6129 -2.95807 0 0
M  V30 22 C 10.6762 -3.20905 0 0
M  V30 23 C 9.99053 -2.52337 0 0
M  V30 24 O 10.2415 -1.58671 0 0
M  V30 25 O 9.05388 -2.77434 0 0
M  V30 26 C 8.55193 -4.64765 0 0
M  V30 27 O 6.67861 -5.14961 0 0
M  V30 28 C 9.2376 -5.33333 0 0
M  V30 29 C 10.0774 -5.81818 0 0
M  V30 30 C 10.0774 -6.78788 0 0
M  V30 31 C 9.2376 -7.27273 0 0
M  V30 32 C 8.39782 -6.78788 0 0
M  V30 33 C 8.39782 -5.81818 0 0
M  V30 34 C 7.55804 -5.33333 0 0
M  V30 35 C 6.71826 -5.81818 0 0
M  V30 36 C 5.87848 -5.33333 0 0
M  V30 37 C 5.87848 -4.36364 0 0
M  V30 38 C 5.03869 -3.87879 0 0
M  V30 39 C 4.19891 -4.36364 0 0
M  V30 40 C 3.35913 -3.87879 0 0
M  V30 41 C 3.35913 -2.90909 0 0
M  V30 42 C 4.19891 -2.42424 0 0
M  V30 43 C 5.03869 -2.90909 0 0
M  V30 44 C 5.87848 -2.42424 0 0
M  V30 45 C 6.71826 -2.90909 0 0
M  V30 46 C 6.71826 -3.87879 0 0
M  V30 47 C 7.55804 -4.36364 0 0
M  V30 48 C 8.39782 -3.87879 0 0
M  V30 49 C 9.2376 -4.36364 0 0
M  V30 50 C 7.55804 -2.42424 0 0
M  V30 51 C 7.55804 -3.39394 0 0
M  V30 52 C 4.68376 -1.58446 0 0
M  V30 53 C 3.71406 -1.58446 0 0
M  V30 54 O 2.51935 -2.42424 0 0
M  V30 55 C 2.51935 -1.45455 0 0
M  V30 56 C 1.67956 -0.969697 0 0
M  V30 57 C 1.67956 -2.0455e-15 0 0
M  V30 58 C 2.51935 0.484848 0 0
M  V30 59 C 3.35913 -4.30632e-15 0 0
M  V30 60 O 3.35913 -0.969697 0 0
M  V30 61 O 2.51935 1.45455 0 0
M  V30 62 O 0.839782 0.484848 0 0
M  V30 63 O 0.839782 -1.45455 0 0
M  V30 64 C 1.37264e-15 -0.969697 0 0
M  V30 65 C -0.839782 -1.45455 0 0
M  V30 66 C -1.67956 -0.969697 0 0
M  V30 67 C -1.67956 1.72253e-15 0 0
M  V30 68 C -0.839782 0.484848 0 0
M  V30 69 O 0 0 0 0
M  V30 70 C -0.839782 1.45455 0 0
M  V30 71 O -2.51935 0.484848 0 0
M  V30 72 O -2.51935 -1.45455 0 0
M  V30 73 O -0.839782 -2.42424 0 0
M  V30 74 C 5.03869 -4.84848 0 0
M  V30 75 C 8.75276 -8.11251 0 0
M  V30 76 C 9.72245 -8.11251 0 0
M  V30 77 O 10.4252 -4.1457 0 0
M  V30 78 O 12.2985 -3.64375 0 0
M  V30 79 O 12.8005 -1.77044 0 0
M  V30 80 C 9.87405 3.53127 0 0
M  V30 81 O 8.9374 3.28029 0 0
M  V30 82 C 8.68642 2.34364 0 0
M  V30 83 O 7.74977 2.09266 0 0
M  V30 84 C 9.3721 1.65796 0 0
M  V30 85 O 12.2493 5.90653 0 0
M  V30 86 O 10.878 7.27789 0 0
M  V30 87 O 9.00465 6.77594 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 7
M  V30 3 1 2 3
M  V30 4 1 3 4
M  V30 5 1 3 87
M  V30 6 1 4 5
M  V30 7 1 4 86
M  V30 8 1 5 6
M  V30 9 1 5 85
M  V30 10 1 6 7
M  V30 11 1 6 8
M  V30 12 1 8 9
M  V30 13 1 9 14
M  V30 14 1 9 10
M  V30 15 1 10 11
M  V30 16 1 10 80
M  V30 17 1 11 12
M  V30 18 1 12 13
M  V30 19 1 12 17
M  V30 20 1 13 14
M  V30 21 1 13 16
M  V30 22 1 14 15
M  V30 23 1 17 18
M  V30 24 1 18 19
M  V30 25 1 19 24
M  V30 26 1 19 20
M  V30 27 1 20 21
M  V30 28 1 20 79
M  V30 29 1 21 22
M  V30 30 1 21 78
M  V30 31 1 22 23
M  V30 32 1 22 77
M  V30 33 1 23 24
M  V30 34 1 23 25
M  V30 35 1 25 26
M  V30 36 2 26 27
M  V30 37 1 26 28
M  V30 38 1 28 33
M  V30 39 1 28 49
M  V30 40 1 28 29
M  V30 41 1 29 30
M  V30 42 1 30 31
M  V30 43 1 31 32
M  V30 44 1 31 75
M  V30 45 1 31 76
M  V30 46 1 32 33
M  V30 47 1 33 34
M  V30 48 1 34 47
M  V30 49 2 34 35
M  V30 50 1 35 36
M  V30 51 1 36 37
M  V30 52 1 37 46
M  V30 53 1 37 38
M  V30 54 1 38 43
M  V30 55 1 38 39
M  V30 56 1 38 74
M  V30 57 1 39 40
M  V30 58 1 40 41
M  V30 59 1 41 42
M  V30 60 1 41 54
M  V30 61 1 42 43
M  V30 62 1 42 52
M  V30 63 1 42 53
M  V30 64 1 43 44
M  V30 65 1 44 45
M  V30 66 1 45 46
M  V30 67 1 46 47
M  V30 68 1 46 51
M  V30 69 1 47 48
M  V30 70 1 47 50
M  V30 71 1 48 49
M  V30 72 1 54 55
M  V30 73 1 55 60
M  V30 74 1 55 56
M  V30 75 1 56 57
M  V30 76 1 56 63
M  V30 77 1 57 58
M  V30 78 1 57 62
M  V30 79 1 58 59
M  V30 80 1 58 61
M  V30 81 1 59 60
M  V30 82 1 63 64
M  V30 83 1 64 69
M  V30 84 1 64 65
M  V30 85 1 65 66
M  V30 86 1 65 73
M  V30 87 1 66 67
M  V30 88 1 66 72
M  V30 89 1 67 68
M  V30 90 1 67 71
M  V30 91 1 68 69
M  V30 92 1 68 70
M  V30 93 1 80 81
M  V30 94 1 81 82
M  V30 95 2 82 83
M  V30 96 1 82 84
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