CAS号:1807732-38-2-青葙苷I - (2R,3R,4R,5S,6S)-6-[[(2R,3S,4R,4aS,6aS,6bR,8aR,12aR,14aS,14bS)-4-carboxy-8a-[(2R,3S,4R,5S,6S)-3-[(2R,3S,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid-科华智慧

1. 主信息

英文名:	(2R,3R,4R,5S,6S)-6-[[(2R,3S,4R,4aS,6aS,6bR,8aR,12aR,14aS,14bS)-4-carboxy-8a-[(2R,3S,4R,5S,6S)-3-[(2R,3S,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
中文名:	青葙苷I
CAS编号:	1807732-38-2
化学分子式：	C₅₃H₈₂O₂₄
化学分子量：	1103.2 g/mol
SMILES：	CC1C(C(C(C(O1)OC(=O)C23CCC(CC2C4=CCC5C(C4(CC3)C)(CCC6C5(CC(C(C6(C)C(=O)O)OC7C(C(C(C(O7)C(=O)O)O)O)O)O)C)C)(C)C)OC8C(C(C(C(O8)C)OC9C(C(C(CO9)O)O)O)O)O)O)O
来源：	青葙
结构类型：	三萜类
其它名称或标识：	3-O-beta-D-glucuronopyranosyl-medicagenic acid 28-O-beta-D-xylcopyranosyl-(1-4)-alpha-L-rhamnopyranosyl-(1-2)-beta-D-fucopyranosyl ester celosin I

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≥98%	960	点击购买	2-8℃	现货	-
科华智慧	20mg	HPLC≥98%	2880	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

(2R,3R,4R,5S,6S)-6-[[(2R,3S,4R,4aS,6aS,6bR,8aR,12aR,14aS,14bS)-4-carboxy-8a-[(2R,3S,4R,5S,6S)-3-[(2R,3S,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

4.2 InChl

InChI=1S/C53H82O24/c1-20-28(56)31(59)39(75-43-36(64)33(61)37(21(2)72-43)73-42-34(62)29(57)25(55)19-70-42)45(71-20)77-47(69)53-15-13-48(3,4)17-23(53)22-9-10-26-49(5)18-24(54)40(76-44-35(63)30(58)32(60)38(74-44)41(65)66)52(8,46(67)68)27(49)11-12-51(26,7)50(22,6)14-16-53/h9,20-21,23-40,42-45,54-64H,10-19H2,1-8H3,(H,65,66)(H,67,68)/t20-,21+,23+,24+,25-,26-,27-,28+,29+,30+,31+,32+,33+,34-,35-,36-,37+,38+,39-,40+,42+,43+,44+,45+,49-,50-,51-,52+,53+/m0/s1

4.3 InChlKey

ZGJXPMROEKLPPN-BCJPSNQRSA-N

4.4 Canonical SMILES

CC1C(C(C(C(O1)OC(=O)C23CCC(CC2C4=CCC5C(C4(CC3)C)(CCC6C5(CC(C(C6(C)C(=O)O)OC7C(C(C(C(O7)C(=O)O)O)O)O)O)C)C)(C)C)OC8C(C(C(C(O8)C)OC9C(C(C(CO9)O)O)O)O)O)O)O

4.5 lsomeric SMILES

C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)OC(=O)[C@]23CC[C@]4(C(=CC[C@@H]5[C@@]4(CC[C@H]6[C@]5(C[C@H]([C@H]([C@]6(C)C(=O)O)O[C@@H]7[C@H]([C@@H]([C@H]([C@@H](O7)C(=O)O)O)O)O)O)C)C)[C@H]2CC(CC3)(C)C)C)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)C)O[C@@H]9[C@H]([C@@H]([C@H](CO9)O)O)O)O)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 77 85 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -5.16497 3.11597 0 0
M  V30 2 C -4.91498 2.18297 0 0
M  V30 3 C -3.98198 1.93298 0 0
M  V30 4 C -3.73199 0.999983 0 0
M  V30 5 C -4.41499 0.316982 0 0
M  V30 6 C -5.34798 0.566977 0 0
M  V30 7 O -5.59798 1.49997 0 0
M  V30 8 O -6.03098 -0.116023 0 0
M  V30 9 C -7.89698 0.383968 0 0
M  V30 10 O -9.26298 -0.982034 0 0
M  V30 11 C -8.14697 1.31696 0 0
M  V30 12 C -8.14697 2.28287 0 0
M  V30 13 C -8.98347 2.76583 0 0
M  V30 14 C -9.81998 2.28287 0 0
M  V30 15 C -9.81998 1.31696 0 0
M  V30 16 C -8.98347 0.83401 0 0
M  V30 17 C -8.98347 -0.131899 0 0
M  V30 18 C -9.81998 -0.614854 0 0
M  V30 19 C -9.81998 -1.58076 0 0
M  V30 20 C -8.98347 -2.06372 0 0
M  V30 21 C -8.14697 -1.58076 0 0
M  V30 22 C -8.14697 -0.614854 0 0
M  V30 23 C -7.31047 -0.131899 0 0
M  V30 24 C -7.31047 0.83401 0 0
M  V30 25 C -6.47397 -1.58076 0 0
M  V30 26 C -7.31047 -2.06372 0 0
M  V30 27 C -7.31047 -3.02963 0 0
M  V30 28 C -8.14697 -3.51258 0 0
M  V30 29 C -8.98347 -3.02963 0 0
M  V30 30 C -9.81998 -3.51258 0 0
M  V30 31 C -9.81998 -4.47849 0 0
M  V30 32 C -8.98347 -4.96144 0 0
M  V30 33 C -8.14697 -4.47849 0 0
M  V30 34 C -7.18106 -4.47849 0 0
M  V30 35 C -7.66402 -5.31499 0 0
M  V30 36 O -6.69811 -5.31499 0 0
M  V30 37 O -8.14697 -6.15149 0 0
M  V30 38 O -8.98347 -5.92735 0 0
M  V30 39 C -9.81998 -6.41031 0 0
M  V30 40 C -9.81998 -7.37622 0 0
M  V30 41 C -10.6565 -7.85917 0 0
M  V30 42 C -11.493 -7.37622 0 0
M  V30 43 C -11.493 -6.41031 0 0
M  V30 44 O -10.6565 -5.92735 0 0
M  V30 45 C -12.3295 -5.92735 0 0
M  V30 46 O -12.3295 -4.96144 0 0
M  V30 47 O -13.166 -6.41031 0 0
M  V30 48 O -12.3295 -7.85917 0 0
M  V30 49 O -10.6565 -8.82508 0 0
M  V30 50 O -8.98347 -7.85917 0 0
M  V30 51 O -10.6565 -4.96144 0 0
M  V30 52 C -9.81998 -2.54667 0 0
M  V30 53 C -7.31047 -1.09781 0 0
M  V30 54 C -10.7859 2.28287 0 0
M  V30 55 C -10.3029 3.11938 0 0
M  V30 56 O -4.16499 -0.616015 0 0
M  V30 57 C -3.23199 -0.86601 0 0
M  V30 58 C -2.982 -1.79901 0 0
M  V30 59 C -2.049 -2.049 0 0
M  V30 60 C -1.366 -1.366 0 0
M  V30 61 C -1.616 -0.433005 0 0
M  V30 62 O -2.54899 -0.18301 0 0
M  V30 63 C -0.932997 0.249996 0 0
M  V30 64 O -0.433005 -1.616 0 0
M  V30 65 C 0.249996 -0.932997 0 0
M  V30 66 C 1.18299 -1.18299 0 0
M  V30 67 C 1.86599 -0.499991 0 0
M  V30 68 C 1.616 0.433005 0 0
M  V30 69 C 0.683001 0.683001 0 0
M  V30 70 O 0 -0 0 0
M  V30 71 O 2.299 1.11601 0 0
M  V30 72 O 2.79899 -0.749987 0 0
M  V30 73 O 1.43299 -2.11599 0 0
M  V30 74 O -1.79901 -2.982 0 0
M  V30 75 O -3.665 -2.48201 0 0
M  V30 76 O -2.79899 0.749987 0 0
M  V30 77 O -3.29898 2.61598 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 77
M  V30 6 1 4 5
M  V30 7 1 4 76
M  V30 8 1 5 6
M  V30 9 1 5 56
M  V30 10 1 6 7
M  V30 11 1 6 8
M  V30 12 1 8 9
M  V30 13 2 9 10
M  V30 14 1 9 11
M  V30 15 1 11 16
M  V30 16 1 11 24
M  V30 17 1 11 12
M  V30 18 1 12 13
M  V30 19 1 13 14
M  V30 20 1 14 15
M  V30 21 1 14 54
M  V30 22 1 14 55
M  V30 23 1 15 16
M  V30 24 1 16 17
M  V30 25 1 17 22
M  V30 26 2 17 18
M  V30 27 1 18 19
M  V30 28 1 19 20
M  V30 29 1 20 29
M  V30 30 1 20 21
M  V30 31 1 21 22
M  V30 32 1 21 26
M  V30 33 1 21 53
M  V30 34 1 22 23
M  V30 35 1 22 25
M  V30 36 1 23 24
M  V30 37 1 26 27
M  V30 38 1 27 28
M  V30 39 1 28 33
M  V30 40 1 28 29
M  V30 41 1 29 30
M  V30 42 1 29 52
M  V30 43 1 30 31
M  V30 44 1 31 32
M  V30 45 1 31 51
M  V30 46 1 32 33
M  V30 47 1 32 38
M  V30 48 1 33 34
M  V30 49 1 33 35
M  V30 50 2 35 36
M  V30 51 1 35 37
M  V30 52 1 38 39
M  V30 53 1 39 44
M  V30 54 1 39 40
M  V30 55 1 40 41
M  V30 56 1 40 50
M  V30 57 1 41 42
M  V30 58 1 41 49
M  V30 59 1 42 43
M  V30 60 1 42 48
M  V30 61 1 43 44
M  V30 62 1 43 45
M  V30 63 2 45 46
M  V30 64 1 45 47
M  V30 65 1 56 57
M  V30 66 1 57 62
M  V30 67 1 57 58
M  V30 68 1 58 59
M  V30 69 1 58 75
M  V30 70 1 59 60
M  V30 71 1 59 74
M  V30 72 1 60 61
M  V30 73 1 60 64
M  V30 74 1 61 62
M  V30 75 1 61 63
M  V30 76 1 64 65
M  V30 77 1 65 70
M  V30 78 1 65 66
M  V30 79 1 66 67
M  V30 80 1 66 73
M  V30 81 1 67 68
M  V30 82 1 67 72
M  V30 83 1 68 69
M  V30 84 1 68 71
M  V30 85 1 69 70
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