CAS号:114892-56-7-Ciwujianoside C2 - [(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,6aS,6bR,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-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate-科华智慧

1. 主信息

英文名:	[(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,6aS,6bR,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-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
中文名:	Ciwujianoside C2
CAS编号:	114892-56-7
化学分子式：	C₆₀H₉₄O₂₆
化学分子量：	1231.4 g/mol
SMILES：	CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(=C)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)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	96.5%	6560	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,6aS,6bR,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-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

4.2 InChl

InChI=1S/C60H94O26/c1-24-12-17-60(55(75)86-53-46(73)42(69)39(66)31(81-53)22-78-50-47(74)43(70)48(32(82-50)23-76-27(4)61)84-51-44(71)40(67)36(63)25(2)79-51)19-18-58(8)28(29(60)20-24)10-11-34-57(7)15-14-35(56(5,6)33(57)13-16-59(34,58)9)83-54-49(38(65)30(62)21-77-54)85-52-45(72)41(68)37(64)26(3)80-52/h10,25-26,29-54,62-74H,1,11-23H2,2-9H3/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-,57-,58+,59+,60-/m0/s1

4.3 InChlKey

NPCYPPUNOYDHKT-DUZFEBTFSA-N

4.4 Canonical SMILES

CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(=C)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)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@]45CCC(=C)C[C@H]4C6=CCC7[C@]8(CC[C@@H](C(C8CC[C@]7([C@@]6(CC5)C)C)(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)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 86 95 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 8.49998 4.90106 0 0
M  V30 2 C 9.43634 5.15196 0 0
M  V30 3 C 9.68724 6.08832 0 0
M  V30 4 C 10.6236 6.33921 0 0
M  V30 5 C 11.3091 5.65375 0 0
M  V30 6 C 11.0582 4.71739 0 0
M  V30 7 O 10.1218 4.4665 0 0
M  V30 8 O 11.7436 4.03193 0 0
M  V30 9 C 11.4927 3.09558 0 0
M  V30 10 C 10.5564 2.84468 0 0
M  V30 11 O 10.3055 1.90832 0 0
M  V30 12 C 10.9909 1.22286 0 0
M  V30 13 C 11.9273 1.47376 0 0
M  V30 14 C 12.1782 2.41012 0 0
M  V30 15 O 13.1145 2.66101 0 0
M  V30 16 O 12.6127 0.788299 0 0
M  V30 17 O 10.74 0.286507 0 0
M  V30 18 C 11.4255 -0.398953 0 0
M  V30 19 C 11.1746 -1.33531 0 0
M  V30 20 C 11.8601 -2.02077 0 0
M  V30 21 C 11.6092 -2.95713 0 0
M  V30 22 C 10.6728 -3.20802 0 0
M  V30 23 C 9.98735 -2.52256 0 0
M  V30 24 O 10.2382 -1.58621 0 0
M  V30 25 O 9.05099 -2.77346 0 0
M  V30 26 C 8.5492 -4.64617 0 0
M  V30 27 O 6.67648 -5.14796 0 0
M  V30 28 C 9.23466 -5.33163 0 0
M  V30 29 C 10.0742 -5.81633 0 0
M  V30 30 C 10.0742 -6.78571 0 0
M  V30 31 C 9.23466 -7.27041 0 0
M  V30 32 C 9.23466 -8.2398 0 0
M  V30 33 C 8.39514 -6.78571 0 0
M  V30 34 C 8.39514 -5.81633 0 0
M  V30 35 C 7.55563 -5.33163 0 0
M  V30 36 C 6.71612 -5.81633 0 0
M  V30 37 C 5.8766 -5.33163 0 0
M  V30 38 C 5.8766 -4.36224 0 0
M  V30 39 C 5.03709 -3.87755 0 0
M  V30 40 C 4.19757 -4.36224 0 0
M  V30 41 C 3.35806 -3.87755 0 0
M  V30 42 C 3.35806 -2.90816 0 0
M  V30 43 C 4.19757 -2.42347 0 0
M  V30 44 C 5.03709 -2.90816 0 0
M  V30 45 C 5.8766 -2.42347 0 0
M  V30 46 C 6.71612 -2.90816 0 0
M  V30 47 C 6.71612 -3.87755 0 0
M  V30 48 C 7.55563 -4.36224 0 0
M  V30 49 C 8.39514 -3.87755 0 0
M  V30 50 C 9.23466 -4.36224 0 0
M  V30 51 C 7.55563 -2.42347 0 0
M  V30 52 C 7.55563 -3.39286 0 0
M  V30 53 C 4.68227 -1.58395 0 0
M  V30 54 C 3.71288 -1.58395 0 0
M  V30 55 O 2.51854 -2.42347 0 0
M  V30 56 C 2.51854 -1.45408 0 0
M  V30 57 C 1.67903 -0.969388 0 0
M  V30 58 C 1.67903 -1.39911e-15 0 0
M  V30 59 C 2.51854 0.484694 0 0
M  V30 60 C 3.35806 -2.58297e-15 0 0
M  V30 61 O 3.35806 -0.969388 0 0
M  V30 62 O 2.51854 1.45408 0 0
M  V30 63 O 0.839514 0.484694 0 0
M  V30 64 O 0.839514 -1.45408 0 0
M  V30 65 C 3.57849e-15 -0.969388 0 0
M  V30 66 C -0.839514 -1.45408 0 0
M  V30 67 C -1.67903 -0.969388 0 0
M  V30 68 C -1.67903 -1.50673e-15 0 0
M  V30 69 C -0.839514 0.484694 0 0
M  V30 70 O 0 0 0 0
M  V30 71 C -0.839514 1.45408 0 0
M  V30 72 O -2.51854 0.484694 0 0
M  V30 73 O -2.51854 -1.45408 0 0
M  V30 74 O -0.839514 -2.42347 0 0
M  V30 75 C 5.03709 -4.84694 0 0
M  V30 76 O 10.4219 -4.14438 0 0
M  V30 77 O 12.2946 -3.64259 0 0
M  V30 78 O 12.7964 -1.76987 0 0
M  V30 79 C 9.87091 3.53014 0 0
M  V30 80 O 8.93455 3.27925 0 0
M  V30 81 C 8.68365 2.34289 0 0
M  V30 82 O 7.7473 2.09199 0 0
M  V30 83 C 9.36911 1.65743 0 0
M  V30 84 O 12.2454 5.90465 0 0
M  V30 85 O 10.8745 7.27557 0 0
M  V30 86 O 9.00178 6.77378 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 86
M  V30 6 1 4 5
M  V30 7 1 4 85
M  V30 8 1 5 6
M  V30 9 1 5 84
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 79
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 78
M  V30 29 1 21 22
M  V30 30 1 21 77
M  V30 31 1 22 23
M  V30 32 1 22 76
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 34
M  V30 39 1 28 50
M  V30 40 1 28 29
M  V30 41 1 29 30
M  V30 42 1 30 31
M  V30 43 2 31 32
M  V30 44 1 31 33
M  V30 45 1 33 34
M  V30 46 1 34 35
M  V30 47 1 35 48
M  V30 48 2 35 36
M  V30 49 1 36 37
M  V30 50 1 37 38
M  V30 51 1 38 47
M  V30 52 1 38 39
M  V30 53 1 39 44
M  V30 54 1 39 40
M  V30 55 1 39 75
M  V30 56 1 40 41
M  V30 57 1 41 42
M  V30 58 1 42 43
M  V30 59 1 42 55
M  V30 60 1 43 44
M  V30 61 1 43 53
M  V30 62 1 43 54
M  V30 63 1 44 45
M  V30 64 1 45 46
M  V30 65 1 46 47
M  V30 66 1 47 48
M  V30 67 1 47 52
M  V30 68 1 48 49
M  V30 69 1 48 51
M  V30 70 1 49 50
M  V30 71 1 55 56
M  V30 72 1 56 61
M  V30 73 1 56 57
M  V30 74 1 57 58
M  V30 75 1 57 64
M  V30 76 1 58 59
M  V30 77 1 58 63
M  V30 78 1 59 60
M  V30 79 1 59 62
M  V30 80 1 60 61
M  V30 81 1 64 65
M  V30 82 1 65 70
M  V30 83 1 65 66
M  V30 84 1 66 67
M  V30 85 1 66 74
M  V30 86 1 67 68
M  V30 87 1 67 73
M  V30 88 1 68 69
M  V30 89 1 68 72
M  V30 90 1 69 70
M  V30 91 1 69 71
M  V30 92 1 79 80
M  V30 93 1 80 81
M  V30 94 2 81 82
M  V30 95 1 81 83
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