CAS号:208599-88-6-报春花皂苷II - Primulasaponin II-科华智慧

1. 主信息

英文名:	Primulasaponin II
中文名:	报春花皂苷II
CAS编号:	208599-88-6
化学分子式：	C₅₉H₉₆O₂₇
化学分子量：	1237.4 g/mol
SMILES：	CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(OC(C3OC4C(C(C(C(O4)CO)OC5C(C(C(CO5)O)O)O)O)O)OC6CCC7(C(C6(C)C)CCC8(C7CCC91C8(CC(C2(C9CC(CC2)(C)C)CO1)O)C)C)C)C(=O)O)O)CO)O)O)O)O)O
来源：	-
结构类型：	N/A
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	10mg	-	5920	点击购买	−20°C	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,3S,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-[[(1S,2R,4S,5R,8R,10S,13R,14R,17S,18R)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]oxane-2-carboxylic acid

4.2 InChl

InChI=1S/C59H96O27/c1-23-32(64)35(67)39(71)49(78-23)85-45-36(68)34(66)25(19-60)79-51(45)83-43-41(73)44(47(74)75)84-52(46(43)86-50-40(72)37(69)42(26(20-61)80-50)82-48-38(70)33(65)24(62)21-76-48)81-31-11-12-55(6)27(54(31,4)5)9-13-56(7)28(55)10-14-59-29-17-53(2,3)15-16-58(29,22-77-59)30(63)18-57(56,59)8/h23-46,48-52,60-73H,9-22H2,1-8H3,(H,74,75)/t23-,24+,25+,26+,27-,28+,29+,30+,31-,32-,33-,34-,35+,36-,37+,38+,39+,40+,41-,42+,43-,44-,45+,46+,48-,49-,50-,51-,52+,55-,56+,57-,58+,59-/m0/s1

4.3 InChlKey

PDCAFVYIKFVFFL-IRJCFPFDSA-N

4.4 Canonical SMILES

CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(OC(C3OC4C(C(C(C(O4)CO)OC5C(C(C(CO5)O)O)O)O)O)OC6CCC7(C(C6(C)C)CCC8(C7CCC91C8(CC(C2(C9CC(CC2)(C)C)CO1)O)C)C)C)C(=O)O)O)CO)O)O)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]([C@H]([C@H](O[C@H]2O[C@H]3[C@@H]([C@H](O[C@H]([C@@H]3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)O)O)O[C@H]6CC[C@@]7([C@H]8CC[C@@]91[C@@H]2CC(CC[C@]2(CO9)[C@@H](C[C@]1([C@@]8(CC[C@H]7C6(C)C)C)C)O)(C)C)C)C(=O)O)O)CO)O)O)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 86 96 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 13.6923 -3.11071 0 0
M  V30 2 C 12.8339 -3.62361 0 0
M  V30 3 C 12.8488 -4.6235 0 0
M  V30 4 C 11.9904 -5.1364 0 0
M  V30 5 C 11.117 -4.64941 0 0
M  V30 6 C 11.102 -3.64952 0 0
M  V30 7 O 11.9605 -3.13662 0 0
M  V30 8 O 10.2286 -3.16253 0 0
M  V30 9 C 10.2137 -2.16264 0 0
M  V30 10 C 11.0721 -1.64974 0 0
M  V30 11 C 11.0571 -0.649856 0 0
M  V30 12 C 10.1837 -0.162867 0 0
M  V30 13 O 9.32529 -0.675766 0 0
M  V30 14 C 9.34025 -1.67565 0 0
M  V30 15 O 8.4818 -2.18855 0 0
M  V30 16 C 7.60839 -1.70156 0 0
M  V30 17 C 7.59343 -0.701677 0 0
M  V30 18 C 6.72002 -0.214688 0 0
M  V30 19 O 5.86157 -0.727587 0 0
M  V30 20 C 5.87653 -1.72748 0 0
M  V30 21 C 6.74994 -2.21446 0 0
M  V30 22 O 6.7649 -3.21435 0 0
M  V30 23 C 5.90645 -3.72725 0 0
M  V30 24 C 5.92141 -4.72714 0 0
M  V30 25 C 5.06296 -5.24004 0 0
M  V30 26 C 4.18955 -4.75305 0 0
M  V30 27 C 4.17459 -3.75316 0 0
M  V30 28 O 5.03304 -3.24026 0 0
M  V30 29 C 3.30119 -3.26617 0 0
M  V30 30 O 2.44274 -3.77907 0 0
M  V30 31 O 3.3311 -5.26595 0 0
M  V30 32 C 3.34606 -6.26584 0 0
M  V30 33 C 2.48762 -6.77874 0 0
M  V30 34 C 2.50257 -7.77862 0 0
M  V30 35 C 3.37598 -8.26561 0 0
M  V30 36 C 4.23443 -7.75271 0 0
M  V30 37 O 4.21947 -6.75283 0 0
M  V30 38 O 3.39094 -9.2655 0 0
M  V30 39 O 1.64413 -8.29152 0 0
M  V30 40 O 1.61421 -6.29175 0 0
M  V30 41 O 5.07792 -6.23993 0 0
M  V30 42 O 6.79482 -5.21413 0 0
M  V30 43 O 5.01808 -2.24037 0 0
M  V30 44 C 4.14468 -1.75339 0 0
M  V30 45 C 3.52651 -2.12272 0 0
M  V30 46 C 2.89758 -1.77204 0 0
M  V30 47 C 2.88681 -1.05203 0 0
M  V30 48 C 3.50497 -0.682696 0 0
M  V30 49 C 4.1339 -1.03337 0 0
M  V30 50 C 4.62089 -0.159965 0 0
M  V30 51 C 5.13379 -1.01841 0 0
M  V30 52 C 3.4942 0.0373159 0 0
M  V30 53 C 2.86526 0.387993 0 0
M  V30 54 C 2.2471 0.0186579 0 0
M  V30 55 C 2.25787 -0.701354 0 0
M  V30 56 C 1.63971 -1.07069 0 0
M  V30 57 C 1.01077 -0.720012 0 0
M  V30 58 C 1 -5.55112e-17 0 0
M  V30 59 C 1.61816 0.369335 0 0
M  V30 60 C 1.71482 1.08291 0 0
M  V30 61 C 1.21719 1.60339 0 0
M  V30 62 C 0.5 1.53884 0 0
M  V30 63 C 1.30902 0.951057 0 0
M  V30 64 C 2.22256 1.35779 0 0
M  V30 65 C 2.32709 2.35232 0 0
M  V30 66 C 1.51807 2.9401 0 0
M  V30 67 C 0.604528 2.53336 0 0
M  V30 68 C 2.91488 3.16133 0 0
M  V30 69 C 3.32161 2.24779 0 0
M  V30 70 C -0.309017 0.951057 0 0
M  V30 71 O -0 -0 0 0
M  V30 72 O 1.56857 2.53963 0 0
M  V30 73 C 0.619953 0.429139 0 0
M  V30 74 C 2.23214 1.01855 0 0
M  V30 75 C 2.02836 -1.56493 0 0
M  V30 76 C 6.70506 0.7852 0 0
M  V30 77 O 5.83165 1.27219 0 0
M  V30 78 O 7.56351 1.2981 0 0
M  V30 79 O 8.45188 -0.188778 0 0
M  V30 80 C 10.1688 0.837021 0 0
M  V30 81 O 11.0272 1.34992 0 0
M  V30 82 O 11.9156 -0.136957 0 0
M  V30 83 O 11.9455 -2.13673 0 0
M  V30 84 O 10.2585 -5.16231 0 0
M  V30 85 O 12.0053 -6.13629 0 0
M  V30 86 O 13.7222 -5.11049 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 83
M  V30 17 1 11 12
M  V30 18 1 11 82
M  V30 19 1 12 13
M  V30 20 1 12 80
M  V30 21 1 13 14
M  V30 22 1 14 15
M  V30 23 1 15 16
M  V30 24 1 16 21
M  V30 25 1 16 17
M  V30 26 1 17 18
M  V30 27 1 17 79
M  V30 28 1 18 19
M  V30 29 1 18 76
M  V30 30 1 19 20
M  V30 31 1 20 21
M  V30 32 1 20 43
M  V30 33 1 21 22
M  V30 34 1 22 23
M  V30 35 1 23 28
M  V30 36 1 23 24
M  V30 37 1 24 25
M  V30 38 1 24 42
M  V30 39 1 25 26
M  V30 40 1 25 41
M  V30 41 1 26 27
M  V30 42 1 26 31
M  V30 43 1 27 28
M  V30 44 1 27 29
M  V30 45 1 29 30
M  V30 46 1 31 32
M  V30 47 1 32 37
M  V30 48 1 32 33
M  V30 49 1 33 34
M  V30 50 1 33 40
M  V30 51 1 34 35
M  V30 52 1 34 39
M  V30 53 1 35 36
M  V30 54 1 35 38
M  V30 55 1 36 37
M  V30 56 1 43 44
M  V30 57 1 44 49
M  V30 58 1 44 45
M  V30 59 1 45 46
M  V30 60 1 46 47
M  V30 61 1 47 55
M  V30 62 1 47 48
M  V30 63 1 47 75
M  V30 64 1 48 49
M  V30 65 1 48 52
M  V30 66 1 49 50
M  V30 67 1 49 51
M  V30 68 1 52 53
M  V30 69 1 53 54
M  V30 70 1 54 59
M  V30 71 1 54 55
M  V30 72 1 54 74
M  V30 73 1 55 56
M  V30 74 1 56 57
M  V30 75 1 57 58
M  V30 76 1 58 63
M  V30 77 1 58 71
M  V30 78 1 58 59
M  V30 79 1 59 60
M  V30 80 1 59 73
M  V30 81 1 60 61
M  V30 82 1 61 62
M  V30 83 1 61 72
M  V30 84 1 62 67
M  V30 85 1 62 63
M  V30 86 1 62 70
M  V30 87 1 63 64
M  V30 88 1 64 65
M  V30 89 1 65 66
M  V30 90 1 65 68
M  V30 91 1 65 69
M  V30 92 1 66 67
M  V30 93 1 70 71
M  V30 94 2 76 77
M  V30 95 1 76 78
M  V30 96 1 80 81
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