CAS号:575446-95-6-三七皂苷S - Notoginsenoside S-科华智慧

1. 主信息

英文名:	Notoginsenoside S
中文名:	三七皂苷S
CAS编号:	575446-95-6
化学分子式：	C₆₃H₁₀₆O₃₀
化学分子量：	1343.5 g/mol
SMILES：	CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(CO7)O)O)O)C)C)O)C)OC8C(C(C(C(O8)COC9C(C(C(O9)COC1C(C(C(CO1)O)O)O)O)O)O)O)O)C
来源：	-
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)	购买	环境要求	货期	说明
科华智慧	5mg	HPLC≥95%	2560	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)-2-[(2S)-2-[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-3-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxy-6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxolan-2-yl]oxymethyl]oxane-3,4,5-triol

4.2 InChl

InChI=1S/C63H106O30/c1-25(2)10-9-14-63(8,93-56-50(81)44(75)42(73)32(89-56)24-85-54-49(80)43(74)33(88-54)23-84-53-47(78)38(69)28(67)21-82-53)26-11-16-62(7)37(26)27(66)18-35-60(5)15-13-36(59(3,4)34(60)12-17-61(35,62)6)90-57-51(45(76)40(71)30(19-64)86-57)92-58-52(46(77)41(72)31(20-65)87-58)91-55-48(79)39(70)29(68)22-83-55/h10,26-58,64-81H,9,11-24H2,1-8H3/t26-,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+,53-,54+,55-,56-,57-,58-,60-,61+,62+,63-/m0/s1

4.3 InChlKey

AZIGQTILUNTIQH-RJLRDNOXSA-N

4.4 Canonical SMILES

CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(CO7)O)O)O)C)C)O)C)OC8C(C(C(C(O8)COC9C(C(C(O9)COC1C(C(C(CO1)O)O)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@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)C)C)O)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H](O9)CO[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)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 93 102 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 1.96889 -7.04293 0 0
M  V30 2 C 2.96889 -7.04293 0 0
M  V30 3 C 3.46889 -6.17691 0 0
M  V30 4 C 2.96889 -5.31088 0 0
M  V30 5 C 3.46889 -4.44486 0 0
M  V30 6 C 2.96889 -3.57883 0 0
M  V30 7 C 2.10286 -4.07883 0 0
M  V30 8 C 2.46889 -2.71281 0 0
M  V30 9 C 2.87562 -1.79926 0 0
M  V30 10 C 2.13248 -1.13013 0 0
M  V30 11 C 1.26645 -1.63013 0 0
M  V30 12 C 1.47436 -2.60828 0 0
M  V30 13 C 0.731219 -3.27741 0 0
M  V30 14 C -0.219838 -2.96839 0 0
M  V30 15 C -0.427749 -1.99024 0 0
M  V30 16 C 0.315395 -1.32111 0 0
M  V30 17 C 0.107484 -0.342965 0 0
M  V30 18 C -0.843573 -0.0339483 0 0
M  V30 19 C -1.58672 -0.703079 0 0
M  V30 20 C -1.37881 -1.68123 0 0
M  V30 21 C -2.12195 -2.35036 0 0
M  V30 22 C -3.07301 -2.04134 0 0
M  V30 23 C -3.28092 -1.06319 0 0
M  V30 24 C -2.53777 -0.394062 0 0
M  V30 25 C -3.2069 0.349083 0 0
M  V30 26 C -2.22876 0.556995 0 0
M  V30 27 O -4.23198 -0.754176 0 0
M  V30 28 C -4.43989 0.223972 0 0
M  V30 29 C -3.69674 0.893103 0 0
M  V30 30 C -3.90465 1.87125 0 0
M  V30 31 C -4.85571 2.18027 0 0
M  V30 32 C -5.59886 1.51114 0 0
M  V30 33 O -5.39094 0.532989 0 0
M  V30 34 C -6.54991 1.82015 0 0
M  V30 35 O -6.75782 2.7983 0 0
M  V30 36 O -5.06362 3.15841 0 0
M  V30 37 O -3.16151 2.54038 0 0
M  V30 38 O -2.74569 0.584086 0 0
M  V30 39 C -2.00254 1.25322 0 0
M  V30 40 C -1.05148 0.944199 0 0
M  V30 41 C -0.30834 1.61333 0 0
M  V30 42 C -0.516251 2.59148 0 0
M  V30 43 C -1.46731 2.90049 0 0
M  V30 44 O -2.21045 2.23136 0 0
M  V30 45 C -1.67522 3.87864 0 0
M  V30 46 O -0.932075 4.54777 0 0
M  V30 47 O 0.226893 3.26061 0 0
M  V30 48 O 0.642717 1.30431 0 0
M  V30 49 O -0.843573 -0.0339483 0 0
M  V30 50 C 0.107484 -0.342965 0 0
M  V30 51 C 0.315395 -1.32111 0 0
M  V30 52 C 1.26645 -1.63013 0 0
M  V30 53 C 2.0096 -0.960999 0 0
M  V30 54 C 1.80168 0.0171483 0 0
M  V30 55 O 0.850628 0.326165 0 0
M  V30 56 O 2.96065 -1.27002 0 0
M  V30 57 O 1.47436 -2.60828 0 0
M  V30 58 O -0.427749 -1.99024 0 0
M  V30 59 C -1.17089 -2.65937 0 0
M  V30 60 C 1.05854 -0.651982 0 0
M  V30 61 O 0.93913 -4.25556 0 0
M  V30 62 C 0.678667 -0.821113 0 0
M  V30 63 O 3.83491 -3.07883 0 0
M  V30 64 C 3.83491 -2.07883 0 0
M  V30 65 C 4.70094 -1.57883 0 0
M  V30 66 C 4.70094 -0.578831 0 0
M  V30 67 C 3.83491 -0.0788314 0 0
M  V30 68 C 2.96889 -0.578831 0 0
M  V30 69 O 2.96889 -1.57883 0 0
M  V30 70 C 2.10286 -0.0788314 0 0
M  V30 71 O 2.10286 0.921169 0 0
M  V30 72 C 1.23683 1.42117 0 0
M  V30 73 C 1.13231 2.41569 0 0
M  V30 74 C 0.154159 2.6236 0 0
M  V30 75 C -0.345841 1.75758 0 0
M  V30 76 O 0.323289 1.01443 0 0
M  V30 77 C -1.34036 1.65305 0 0
M  V30 78 O -1.92815 2.46207 0 0
M  V30 79 C -1.52141 3.37561 0 0
M  V30 80 C -0.52689 3.48014 0 0
M  V30 81 C -0.120153 4.39368 0 0
M  V30 82 C -0.707939 5.2027 0 0
M  V30 83 C -1.70246 5.09817 0 0
M  V30 84 O -2.1092 4.18463 0 0
M  V30 85 O -0.301202 6.11625 0 0
M  V30 86 O 0.874368 4.49821 0 0
M  V30 87 O 0.0608952 2.67112 0 0
M  V30 88 O -0.252578 3.53715 0 0
M  V30 89 O 1.87545 3.08482 0 0
M  V30 90 O 3.83491 0.921169 0 0
M  V30 91 O 5.56696 -0.0788314 0 0
M  V30 92 O 5.56696 -2.07883 0 0
M  V30 93 C 3.46889 -7.90896 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 93
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 63
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 62
M  V30 17 1 12 13
M  V30 18 1 13 14
M  V30 19 1 13 61
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 60
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 59
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 38 39
M  V30 50 1 39 44
M  V30 51 1 39 40
M  V30 52 1 40 41
M  V30 53 1 40 49
M  V30 54 1 41 42
M  V30 55 1 41 48
M  V30 56 1 42 43
M  V30 57 1 42 47
M  V30 58 1 43 44
M  V30 59 1 43 45
M  V30 60 1 45 46
M  V30 61 1 49 50
M  V30 62 1 50 55
M  V30 63 1 50 51
M  V30 64 1 51 52
M  V30 65 1 51 58
M  V30 66 1 52 53
M  V30 67 1 52 57
M  V30 68 1 53 54
M  V30 69 1 53 56
M  V30 70 1 54 55
M  V30 71 1 63 64
M  V30 72 1 64 69
M  V30 73 1 64 65
M  V30 74 1 65 66
M  V30 75 1 65 92
M  V30 76 1 66 67
M  V30 77 1 66 91
M  V30 78 1 67 68
M  V30 79 1 67 90
M  V30 80 1 68 69
M  V30 81 1 68 70
M  V30 82 1 70 71
M  V30 83 1 71 72
M  V30 84 1 72 76
M  V30 85 1 72 73
M  V30 86 1 73 74
M  V30 87 1 73 89
M  V30 88 1 74 75
M  V30 89 1 74 88
M  V30 90 1 75 76
M  V30 91 1 75 77
M  V30 92 1 77 78
M  V30 93 1 78 79
M  V30 94 1 79 84
M  V30 95 1 79 80
M  V30 96 1 80 81
M  V30 97 1 80 87
M  V30 98 1 81 82
M  V30 99 1 81 86
M  V30 100 1 82 83
M  V30 101 1 82 85
M  V30 102 1 83 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