CAS号:1623405-29-7-青葙苷J - Celosin J-科华智慧

1. 主信息

英文名:	Celosin J
中文名:	青葙苷J
CAS编号:	1623405-29-7
化学分子式：	C₅₈H₉₀O₂₈
化学分子量：	1235.3 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)OC1C(C(C(CO1)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-alpha-L-arabinopyranosyl-(1-3)-(beta-D-xylcopyranosyl-(1-4))-alpha-L-rhamnopyranosyl-(1-2)-beta -D-fucopyranosyl ester celosin J

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	HPLC≥98%	3600	点击购买	2-8℃	现货	-
科华智慧	20mg	HPLC≥98%	6400	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,3S,4S,5R,6R)-6-[[(2S,3R,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4-carboxy-8a-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-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/C58H90O28/c1-21-30(62)34(66)43(84-49-39(71)41(82-47-37(69)32(64)27(61)20-78-47)40(22(2)80-49)81-46-36(68)31(63)26(60)19-77-46)50(79-21)86-52(76)58-15-13-53(3,4)17-24(58)23-9-10-28-54(5)18-25(59)44(85-48-38(70)33(65)35(67)42(83-48)45(72)73)57(8,51(74)75)29(54)11-12-56(28,7)55(23,6)14-16-58/h9,21-22,24-44,46-50,59-71H,10-20H2,1-8H3,(H,72,73)(H,74,75)/t21-,22+,24+,25+,26-,27+,28-,29-,30+,31+,32+,33+,34+,35+,36-,37-,38-,39-,40+,41+,42+,43-,44+,46+,47+,48+,49+,50+,54-,55-,56-,57+,58+/m1/s1

4.3 InChlKey

XBTOCVCSOCBSJV-ZDHYYXAYSA-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)OC1C(C(C(CO1)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[C@H]1[C@@H]([C@H]([C@H](CO1)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 86 95 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 4.99991 -5.68537 0 0
M  V30 2 C 4.74901 -4.74901 0 0
M  V30 3 C 3.81265 -4.49811 0 0
M  V30 4 C 3.56176 -3.56176 0 0
M  V30 5 C 4.24722 -2.8763 0 0
M  V30 6 C 5.18358 -3.12719 0 0
M  V30 7 O 5.43447 -4.06355 0 0
M  V30 8 O 5.86904 -2.44173 0 0
M  V30 9 C 7.74175 -2.94352 0 0
M  V30 10 O 9.11267 -1.5726 0 0
M  V30 11 C 7.99265 -3.87988 0 0
M  V30 12 C 7.99265 -4.84927 0 0
M  V30 13 C 8.83216 -5.33396 0 0
M  V30 14 C 9.67167 -4.84927 0 0
M  V30 15 C 9.67167 -3.87988 0 0
M  V30 16 C 8.83216 -3.39519 0 0
M  V30 17 C 8.83216 -2.4258 0 0
M  V30 18 C 9.67167 -1.94111 0 0
M  V30 19 C 9.67167 -0.971718 0 0
M  V30 20 C 8.83216 -0.487024 0 0
M  V30 21 C 7.99265 -0.971718 0 0
M  V30 22 C 7.99265 -1.94111 0 0
M  V30 23 C 7.15313 -2.4258 0 0
M  V30 24 C 7.15313 -3.39519 0 0
M  V30 25 C 6.31362 -0.971718 0 0
M  V30 26 C 7.15313 -0.487024 0 0
M  V30 27 C 7.15313 0.482363 0 0
M  V30 28 C 7.99265 0.967057 0 0
M  V30 29 C 8.83216 0.482363 0 0
M  V30 30 C 9.67167 0.967057 0 0
M  V30 31 C 9.67167 1.93645 0 0
M  V30 32 C 8.83216 2.42114 0 0
M  V30 33 C 7.99265 1.93645 0 0
M  V30 34 C 7.02326 1.93645 0 0
M  V30 35 C 7.50795 2.77596 0 0
M  V30 36 O 6.53856 2.77596 0 0
M  V30 37 O 7.99265 3.61547 0 0
M  V30 38 O 8.83216 3.39053 0 0
M  V30 39 C 9.67167 3.87522 0 0
M  V30 40 C 9.67167 4.84461 0 0
M  V30 41 C 10.5112 5.3293 0 0
M  V30 42 C 11.3507 4.84461 0 0
M  V30 43 C 11.3507 3.87522 0 0
M  V30 44 O 10.5112 3.39053 0 0
M  V30 45 C 12.1902 3.39053 0 0
M  V30 46 O 12.1902 2.42114 0 0
M  V30 47 O 13.0297 3.87522 0 0
M  V30 48 O 12.1902 5.3293 0 0
M  V30 49 O 10.5112 6.29869 0 0
M  V30 50 O 8.83216 5.3293 0 0
M  V30 51 O 10.5112 2.42114 0 0
M  V30 52 C 9.67167 -0.00233042 0 0
M  V30 53 C 7.15313 -1.45641 0 0
M  V30 54 C 10.6411 -4.84927 0 0
M  V30 55 C 10.1564 -5.68878 0 0
M  V30 56 O 3.99632 -1.93994 0 0
M  V30 57 C 3.05997 -1.68904 0 0
M  V30 58 C 2.80907 -0.752688 0 0
M  V30 59 C 1.87271 -0.501792 0 0
M  V30 60 C 1.18725 -1.18725 0 0
M  V30 61 C 1.43815 -2.12361 0 0
M  V30 62 O 2.37451 -2.37451 0 0
M  V30 63 C 0.752688 -2.80907 0 0
M  V30 64 O 0.250896 -0.936357 0 0
M  V30 65 C -0.434565 -1.62182 0 0
M  V30 66 C -1.37092 -1.37092 0 0
M  V30 67 C -2.05638 -2.05638 0 0
M  V30 68 C -1.80549 -2.99274 0 0
M  V30 69 C -0.869129 -3.24363 0 0
M  V30 70 O -0.183669 -2.55817 0 0
M  V30 71 O -2.49095 -3.6782 0 0
M  V30 72 O -2.99274 -1.80549 0 0
M  V30 73 O -1.62182 -0.434565 0 0
M  V30 74 O 1.62182 0.434565 0 0
M  V30 75 C 0.685461 0.685461 0 0
M  V30 76 C 0.434565 1.62182 0 0
M  V30 77 C -0.501792 1.87271 0 0
M  V30 78 C -1.18725 1.18725 0 0
M  V30 79 C -0.936357 0.250896 0 0
M  V30 80 O -0 -0 0 0
M  V30 81 O -2.12361 1.43815 0 0
M  V30 82 O -0.752688 2.80907 0 0
M  V30 83 O 1.12003 2.30728 0 0
M  V30 84 O 3.49453 -0.0672274 0 0
M  V30 85 O 2.6254 -3.31086 0 0
M  V30 86 O 3.12719 -5.18358 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 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 84
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 86 1 74 75
M  V30 87 1 75 80
M  V30 88 1 75 76
M  V30 89 1 76 77
M  V30 90 1 76 83
M  V30 91 1 77 78
M  V30 92 1 77 82
M  V30 93 1 78 79
M  V30 94 1 78 81
M  V30 95 1 79 80
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