CAS号:17575-22-3-毛花苷C - lanatoside C-科华智慧

1. 主信息

英文名:	lanatoside C
中文名:	毛花苷C
CAS编号:	17575-22-3
化学分子式：	C₄₉H₇₆O₂₀
化学分子量：	985.1 g/mol
SMILES：	CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3CC(C5(C4(CCC5C6=CC(=O)OC6)O)C)O)C)O)OC7CC(C(C(O7)C)OC8CC(C(C(O8)C)OC9C(C(C(C(O9)CO)O)O)O)OC(=O)C)O
来源：	毛地黄
结构类型：	强心苷及其苷元
其它名称或标识：	Allocor Cedilanid Ceglunat Celanide isolanid

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	95%	440	点击购买	-20℃	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,3R,4S,6S)-6-[(2R,3S,4S,6S)-6-[(2R,3S,4S,6R)-6-[[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl]oxy-2-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate

4.2 InChl

InChI=1S/C49H76O20/c1-21-43(67-38-17-32(53)44(22(2)62-38)68-39-18-33(64-24(4)51)45(23(3)63-39)69-46-42(58)41(57)40(56)34(19-50)66-46)31(52)16-37(61-21)65-27-9-11-47(5)26(14-27)7-8-29-30(47)15-35(54)48(6)28(10-12-49(29,48)59)25-13-36(55)60-20-25/h13,21-23,26-35,37-46,50,52-54,56-59H,7-12,14-20H2,1-6H3/t21-,22-,23-,26-,27+,28-,29-,30+,31+,32+,33+,34-,35-,37+,38+,39+,40-,41+,42-,43-,44-,45-,46+,47+,48+,49+/m1/s1

4.3 InChlKey

JAYAGJDXJIDEKI-PTGWOZRBSA-N

4.4 Canonical SMILES

CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3CC(C5(C4(CCC5C6=CC(=O)OC6)O)C)O)C)O)OC7CC(C(C(O7)C)OC8CC(C(C(O8)C)OC9C(C(C(C(O9)CO)O)O)O)OC(=O)C)O

4.5 lsomeric SMILES

C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3C[C@H]([C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)O)C)O)O[C@H]7C[C@@H]([C@@H]([C@H](O7)C)O[C@H]8C[C@@H]([C@@H]([C@H](O8)C)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)OC(=O)C)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 69 77 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -1.20322 -1.16302 0 0
M  V30 2 C -1.09869 -0.168494 0 0
M  V30 3 C -0.185146 0.238243 0 0
M  V30 4 C -0.0806171 1.23276 0 0
M  V30 5 C -0.889634 1.82055 0 0
M  V30 6 C -1.80318 1.41381 0 0
M  V30 7 O -1.90771 0.419291 0 0
M  V30 8 O -2.6122 2.0016 0 0
M  V30 9 C -2.50767 2.99612 0 0
M  V30 10 C -3.31669 3.58391 0 0
M  V30 11 C -3.21216 4.57843 0 0
M  V30 12 C -2.29861 4.98516 0 0
M  V30 13 C -1.48959 4.39738 0 0
M  V30 14 C -1.59412 3.40286 0 0
M  V30 15 C -0.576049 4.80412 0 0
M  V30 16 C -0.47152 5.79864 0 0
M  V30 17 C -1.28054 6.38642 0 0
M  V30 18 C -2.19408 5.97969 0 0
M  V30 19 C -3.0031 6.56747 0 0
M  V30 20 C -2.89857 7.56199 0 0
M  V30 21 C -1.98503 7.96873 0 0
M  V30 22 C -1.17601 7.38094 0 0
M  V30 23 C -0.366992 7.96873 0 0
M  V30 24 C -0.676009 8.91979 0 0
M  V30 25 C -1.67601 8.91979 0 0
M  V30 26 C -2.26379 9.7288 0 0
M  V30 27 C -1.95478 10.6799 0 0
M  V30 28 C -2.76379 11.2676 0 0
M  V30 29 O -2.76379 12.2676 0 0
M  V30 30 O -3.57281 10.6799 0 0
M  V30 31 C -3.26379 9.7288 0 0
M  V30 32 O -0.676009 6.51492 0 0
M  V30 33 C -2.96317 8.17664 0 0
M  V30 34 O -3.70759 8.14978 0 0
M  V30 35 C -3.10763 5.57295 0 0
M  V30 36 O 0.832928 1.6395 0 0
M  V30 37 O 0.623871 -0.349543 0 0
M  V30 38 C 0.519343 -1.34406 0 0
M  V30 39 C -0.394202 -1.7508 0 0
M  V30 40 C -0.498731 -2.74532 0 0
M  V30 41 C 0.310286 -3.33311 0 0
M  V30 42 C 1.22383 -2.92637 0 0
M  V30 43 O 1.32836 -1.93185 0 0
M  V30 44 C 2.03285 -3.51416 0 0
M  V30 45 O 0.205758 -4.32763 0 0
M  V30 46 C 1.01477 -4.91542 0 0
M  V30 47 C 0.910246 -5.90994 0 0
M  V30 48 C 1.71926 -6.49772 0 0
M  V30 49 C 2.63281 -6.09099 0 0
M  V30 50 C 2.73734 -5.09646 0 0
M  V30 51 O 1.92832 -4.50868 0 0
M  V30 52 C 3.65088 -4.68973 0 0
M  V30 53 O 3.44183 -6.67877 0 0
M  V30 54 C 3.3373 -7.67329 0 0
M  V30 55 C 2.42375 -8.08003 0 0
M  V30 56 C 2.31922 -9.07455 0 0
M  V30 57 C 3.12824 -9.66234 0 0
M  V30 58 C 4.04179 -9.2556 0 0
M  V30 59 O 4.14631 -8.26108 0 0
M  V30 60 C 4.8508 -9.84339 0 0
M  V30 61 O 4.74627 -10.8379 0 0
M  V30 62 O 3.02371 -10.6569 0 0
M  V30 63 O 1.40568 -9.48129 0 0
M  V30 64 O 1.61473 -7.49224 0 0
M  V30 65 O 1.61473 -7.49224 0 0
M  V30 66 C 2.42375 -8.08003 0 0
M  V30 67 O 3.3373 -7.67329 0 0
M  V30 68 C 2.31922 -9.07455 0 0
M  V30 69 O -1.41228 -3.15206 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 37
M  V30 6 1 4 5
M  V30 7 1 4 36
M  V30 8 1 5 6
M  V30 9 1 6 7
M  V30 10 1 6 8
M  V30 11 1 8 9
M  V30 12 1 9 14
M  V30 13 1 9 10
M  V30 14 1 10 11
M  V30 15 1 11 12
M  V30 16 1 12 18
M  V30 17 1 12 13
M  V30 18 1 12 35
M  V30 19 1 13 14
M  V30 20 1 13 15
M  V30 21 1 15 16
M  V30 22 1 16 17
M  V30 23 1 17 22
M  V30 24 1 17 18
M  V30 25 1 18 19
M  V30 26 1 19 20
M  V30 27 1 20 21
M  V30 28 1 20 34
M  V30 29 1 21 25
M  V30 30 1 21 22
M  V30 31 1 21 33
M  V30 32 1 22 23
M  V30 33 1 22 32
M  V30 34 1 23 24
M  V30 35 1 24 25
M  V30 36 1 25 26
M  V30 37 1 26 31
M  V30 38 2 26 27
M  V30 39 1 27 28
M  V30 40 2 28 29
M  V30 41 1 28 30
M  V30 42 1 30 31
M  V30 43 1 37 38
M  V30 44 1 38 43
M  V30 45 1 38 39
M  V30 46 1 39 40
M  V30 47 1 40 41
M  V30 48 1 40 69
M  V30 49 1 41 42
M  V30 50 1 41 45
M  V30 51 1 42 43
M  V30 52 1 42 44
M  V30 53 1 45 46
M  V30 54 1 46 51
M  V30 55 1 46 47
M  V30 56 1 47 48
M  V30 57 1 48 49
M  V30 58 1 48 65
M  V30 59 1 49 50
M  V30 60 1 49 53
M  V30 61 1 50 51
M  V30 62 1 50 52
M  V30 63 1 53 54
M  V30 64 1 54 59
M  V30 65 1 54 55
M  V30 66 1 55 56
M  V30 67 1 55 64
M  V30 68 1 56 57
M  V30 69 1 56 63
M  V30 70 1 57 58
M  V30 71 1 57 62
M  V30 72 1 58 59
M  V30 73 1 58 60
M  V30 74 1 60 61
M  V30 75 1 65 66
M  V30 76 2 66 67
M  V30 77 1 66 68
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