CAS号:14216-03-6-常春藤苷C；常春藤皂苷C - Kalopanaxsaponin B-科华智慧

1. 主信息

英文名:	Kalopanaxsaponin B
中文名:	常春藤苷C；常春藤皂苷C
CAS编号:	14216-03-6
化学分子式：	C₅₉H₉₆O₂₆
化学分子量：	1221.4 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)CO)OC9C(C(C(CO9)O)O)OC1C(C(C(C(O1)C)O)O)O)C)(C)C)O)O)O)CO)O)O)O
来源：	常春藤华东唐松草
结构类型：	三萜类
其它名称或标识：	kalopanax saponin B kalopanaxsaponin B kizuta saponin K(12) kizuta saponin K12

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%	118	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)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-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,9R,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-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

4.2 InChl

InChI=1S/C59H96O26/c1-24-34(63)38(67)42(71)49(78-24)83-46-29(20-60)80-48(45(74)41(46)70)77-22-30-37(66)40(69)44(73)51(81-30)85-53(75)59-17-15-54(3,4)19-27(59)26-9-10-32-55(5)13-12-33(56(6,23-61)31(55)11-14-58(32,8)57(26,7)16-18-59)82-52-47(36(65)28(62)21-76-52)84-50-43(72)39(68)35(64)25(2)79-50/h9,24-25,27-52,60-74H,10-23H2,1-8H3/t24-,25-,27-,28-,29+,30+,31+,32+,33-,34-,35-,36-,37+,38+,39+,40-,41+,42+,43+,44+,45+,46+,47+,48+,49-,50-,51-,52-,55-,56-,57+,58+,59-/m0/s1

4.3 InChlKey

RYHDIBJJJRNDSX-MCGLQMIESA-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)CO)OC9C(C(C(CO9)O)O)OC1C(C(C(C(O1)C)O)O)O)C)(C)C)O)O)O)CO)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]([C@@]8(C)CO)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)CO)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 85 94 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 8.49722 4.89947 0 0
M  V30 2 C 9.43327 5.15028 0 0
M  V30 3 C 9.68408 6.08633 0 0
M  V30 4 C 10.6201 6.33715 0 0
M  V30 5 C 11.3054 5.65191 0 0
M  V30 6 C 11.0546 4.71586 0 0
M  V30 7 O 10.1185 4.46504 0 0
M  V30 8 O 11.7398 4.03062 0 0
M  V30 9 C 11.489 3.09457 0 0
M  V30 10 C 12.1742 2.40933 0 0
M  V30 11 O 11.9234 1.47328 0 0
M  V30 12 C 10.9874 1.22247 0 0
M  V30 13 C 10.3021 1.9077 0 0
M  V30 14 C 10.5529 2.84376 0 0
M  V30 15 O 9.86769 3.52899 0 0
M  V30 16 O 9.36606 1.65689 0 0
M  V30 17 O 10.7365 0.286414 0 0
M  V30 18 C 11.4218 -0.398823 0 0
M  V30 19 C 11.171 -1.33488 0 0
M  V30 20 C 11.8562 -2.02011 0 0
M  V30 21 C 11.6054 -2.95616 0 0
M  V30 22 C 10.6693 -3.20698 0 0
M  V30 23 C 9.9841 -2.52174 0 0
M  V30 24 O 10.2349 -1.58569 0 0
M  V30 25 O 9.04804 -2.77256 0 0
M  V30 26 C 8.54641 -4.64466 0 0
M  V30 27 O 6.67431 -5.14629 0 0
M  V30 28 C 9.23165 -5.3299 0 0
M  V30 29 C 10.0709 -5.81443 0 0
M  V30 30 C 10.0709 -6.78351 0 0
M  V30 31 C 9.23165 -7.26804 0 0
M  V30 32 C 8.39241 -6.78351 0 0
M  V30 33 C 8.39241 -5.81443 0 0
M  V30 34 C 7.55317 -5.3299 0 0
M  V30 35 C 6.71393 -5.81443 0 0
M  V30 36 C 5.87469 -5.3299 0 0
M  V30 37 C 5.87469 -4.36082 0 0
M  V30 38 C 5.03545 -3.87629 0 0
M  V30 39 C 4.19621 -4.36082 0 0
M  V30 40 C 3.35696 -3.87629 0 0
M  V30 41 C 3.35696 -2.90722 0 0
M  V30 42 C 4.19621 -2.42268 0 0
M  V30 43 C 5.03545 -2.90722 0 0
M  V30 44 C 5.87469 -2.42268 0 0
M  V30 45 C 6.71393 -2.90722 0 0
M  V30 46 C 6.71393 -3.87629 0 0
M  V30 47 C 7.55317 -4.36082 0 0
M  V30 48 C 8.39241 -3.87629 0 0
M  V30 49 C 9.23165 -4.36082 0 0
M  V30 50 C 7.55317 -2.42268 0 0
M  V30 51 C 7.55317 -3.39175 0 0
M  V30 52 C 4.68074 -1.58344 0 0
M  V30 53 C 3.71167 -1.58344 0 0
M  V30 54 O 4.19621 -0.744198 0 0
M  V30 55 O 2.51772 -2.42268 0 0
M  V30 56 C 2.51772 -1.45361 0 0
M  V30 57 C 1.67848 -0.969072 0 0
M  V30 58 C 1.67848 -1.99039e-15 0 0
M  V30 59 C 2.51772 0.484536 0 0
M  V30 60 C 3.35696 -5.16425e-15 0 0
M  V30 61 O 3.35696 -0.969072 0 0
M  V30 62 O 2.51772 1.45361 0 0
M  V30 63 O 0.839241 0.484536 0 0
M  V30 64 O 0.839241 -1.45361 0 0
M  V30 65 C -1.69452e-15 -0.969072 0 0
M  V30 66 C -0.839241 -1.45361 0 0
M  V30 67 C -1.67848 -0.969072 0 0
M  V30 68 C -1.67848 1.77521e-15 0 0
M  V30 69 C -0.839241 0.484536 0 0
M  V30 70 O 0 0 0 0
M  V30 71 C -0.839241 1.45361 0 0
M  V30 72 O -2.51772 0.484536 0 0
M  V30 73 O -2.51772 -1.45361 0 0
M  V30 74 O -0.839241 -2.42268 0 0
M  V30 75 C 5.03545 -4.84536 0 0
M  V30 76 C 8.74712 -8.10728 0 0
M  V30 77 C 9.71619 -8.10728 0 0
M  V30 78 O 10.4185 -4.14303 0 0
M  V30 79 O 12.2906 -3.6414 0 0
M  V30 80 O 12.7923 -1.7693 0 0
M  V30 81 C 13.1103 2.66015 0 0
M  V30 82 O 13.7955 1.97491 0 0
M  V30 83 O 12.2414 5.90273 0 0
M  V30 84 O 10.8709 7.2732 0 0
M  V30 85 O 8.99885 6.77157 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 85
M  V30 6 1 4 5
M  V30 7 1 4 84
M  V30 8 1 5 6
M  V30 9 1 5 83
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 81
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 80
M  V30 29 1 21 22
M  V30 30 1 21 79
M  V30 31 1 22 23
M  V30 32 1 22 78
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 76
M  V30 45 1 31 77
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 75
M  V30 57 1 39 40
M  V30 58 1 40 41
M  V30 59 1 41 42
M  V30 60 1 41 55
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 53 54
M  V30 73 1 55 56
M  V30 74 1 56 61
M  V30 75 1 56 57
M  V30 76 1 57 58
M  V30 77 1 57 64
M  V30 78 1 58 59
M  V30 79 1 58 63
M  V30 80 1 59 60
M  V30 81 1 59 62
M  V30 82 1 60 61
M  V30 83 1 64 65
M  V30 84 1 65 70
M  V30 85 1 65 66
M  V30 86 1 66 67
M  V30 87 1 66 74
M  V30 88 1 67 68
M  V30 89 1 67 73
M  V30 90 1 68 69
M  V30 91 1 68 72
M  V30 92 1 69 70
M  V30 93 1 69 71
M  V30 94 1 81 82
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
刺五加叶	Manyprickle Acanthopanax Leaf	Acanthopanax senticosus [Syn. Eleutherococcus sent
黄花败酱	Dahurian Patrinia	Patrinia scabiosaefolia
荔枝核	Litchi seed	Semen Litchi
木通	Akebia, Clematis stem	Caulis Aristolochiae seu Clematis
木通根	Fiveleaf Akebia Root Equivalent plant: Akebia trif	Akebia quinata
南蛇藤叶子	Oriental Bittersweet Leaf	Celastrus orbiculatus [Syn. Celastrus articulatus
三叶木通	Threeleaf Akebia	Akebia trifoliata
西藏铁线莲	Tibet Clematis	Clematis tibetana

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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