CAS号:58880-25-4-2-alpha,19-alpha,23-三羟基齐墩果酸

1. 主信息

英文名:	Arjugenin
中文名:	2-alpha,19-alpha,23-三羟基齐墩果酸
CAS编号:	58880-25-4
化学分子式：	C₃₀H₄₈O₆
化学分子量：	504.7 g/mol
SMILES：	CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1O)C)C(=O)O)C
来源：	合成化合物
结构类型：	-
其它名称或标识：	(2alpha,3beta,19alpha)-2,3,19,24-Tetrahydroxyolean-12-en-28-oic acid arjungenin Olean-12-en-28-oic acid, 2,3,19,24-tetrahydroxy-, (2alpha,3beta,19alpha)-

2. 供应商与价格

供应商	包装规格	含量	价格(元)	环境要求	货期	说明
科华智慧	5mg	HPLC≥98%	1280	2-8℃	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 84 88 0 1 0 0 0 0 0999 V2000 7.0041 -0.9068 -0.0469 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3998 -3.0716 0.7457 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4670 -1.6333 -1.7316 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1287 0.3614 -2.7283 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1747 3.1207 0.8908 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9974 1.6559 2.1808 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4726 0.8783 0.0281 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2522 -0.4442 0.3760 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7866 -0.2927 0.7695 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9481 0.4504 -0.6555 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4775 0.5365 -0.3760 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3209 1.7634 -0.9287 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7250 -0.4458 0.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7956 1.9116 -0.5412 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0528 0.5746 -0.3492 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2582 -0.4371 0.3858 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4303 -1.3551 1.3213 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4260 -1.7101 0.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7421 1.7116 -1.1093 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8782 0.9385 0.0271 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2144 1.7267 1.3145 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2542 1.5124 -1.2542 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5900 -0.8879 -0.2635 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0609 -1.2535 1.1828 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9536 -1.7149 0.8543 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9793 0.3324 2.1744 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7305 -0.4087 -1.9434 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8832 -1.6476 -0.3697 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4198 0.8842 -0.0785 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4351 -1.6643 -0.3174 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5756 1.1866 -1.6799 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6359 1.4516 0.7778 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9677 -0.3157 -0.8444 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6187 1.9143 1.1607 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0048 -2.7894 -1.2101 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9304 -1.9325 1.1192 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2975 -1.0037 -0.5691 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2299 -0.0138 -1.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8804 2.7656 -1.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3108 1.3641 -1.9454 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2662 2.4894 -1.3412 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8913 2.5250 0.3581 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5146 -0.6165 1.4411 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6586 -1.1502 2.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7116 -2.4008 1.1467 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1218 -2.2703 -0.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0376 -2.2939 1.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3491 2.0685 -2.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5945 2.5509 -0.4279 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1389 2.0980 1.7558 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3697 2.6275 1.1146 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3053 1.1713 2.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7010 2.4820 -1.5104 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.8645 -2.1112 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4184 -1.4273 -1.2021 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6280 -1.8821 1.8665 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3139 -1.3658 1.8270 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1507 0.1187 2.8519 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8644 -0.0514 2.6876 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0939 1.4170 2.1482 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0632 -0.0243 -2.5859 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4884 -1.4536 -1.7189 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6203 -0.4223 -2.5783 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4946 -2.5761 0.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8032 1.7941 -0.5602 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8664 0.8848 0.9252 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6717 1.2197 -1.7037 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2303 2.2087 -1.8500 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5041 1.0129 1.7673 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7157 1.5945 0.6499 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1870 2.4498 0.7845 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0639 -0.2986 -0.7890 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7178 -0.2013 -1.9071 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7861 -2.6233 -2.2704 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0951 -2.8534 -1.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5880 -3.7628 -0.9283 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0258 -1.9535 1.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5993 -1.1756 1.8349 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5684 -2.9021 1.4801 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2836 -1.8378 -0.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0056 -3.5691 1.4824 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5615 -2.5347 -2.0826 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8521 -0.2437 -2.9645 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0172 3.7660 1.6125 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 80 1 0 0 0 0 2 25 1 0 0 0 0 2 81 1 0 0 0 0 3 28 1 0 0 0 0 3 82 1 0 0 0 0 4 31 1 0 0 0 0 4 83 1 0 0 0 0 5 34 1 0 0 0 0 5 84 1 0 0 0 0 6 34 2 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 21 1 0 0 0 0 8 9 1 0 0 0 0 8 17 1 0 0 0 0 8 37 1 0 0 0 0 9 11 1 0 0 0 0 9 18 1 0 0 0 0 9 26 1 0 0 0 0 10 13 1 0 0 0 0 10 19 1 0 0 0 0 10 27 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 38 1 0 0 0 0 12 14 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 16 1 0 0 0 0 13 24 2 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 23 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 20 1 0 0 0 0 16 28 1 0 0 0 0 16 43 1 0 0 0 0 17 24 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 25 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 22 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 22 1 0 0 0 0 20 29 1 0 0 0 0 20 34 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 25 1 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 25 57 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 28 30 1 0 0 0 0 28 64 1 0 0 0 0 29 33 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 30 33 1 0 0 0 0 30 35 1 0 0 0 0 30 36 1 0 0 0 0 31 67 1 0 0 0 0 31 68 1 0 0 0 0 32 69 1 0 0 0 0 32 70 1 0 0 0 0 32 71 1 0 0 0 0 33 72 1 0 0 0 0 33 73 1 0 0 0 0 35 74 1 0 0 0 0 35 75 1 0 0 0 0 35 76 1 0 0 0 0 36 77 1 0 0 0 0 36 78 1 0 0 0 0 36 79 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(1S,4aR,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-1,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

4.2 InChl

InChI=1S/C30H48O6/c1-25(2)11-13-30(24(35)36)14-12-28(5)17(21(30)23(25)34)7-8-20-26(3)15-18(32)22(33)27(4,16-31)19(26)9-10-29(20,28)6/h7,18-23,31-34H,8-16H2,1-6H3,(H,35,36)/t18-,19-,20-,21-,22+,23+,26+,27+,28-,29-,30+/m1/s1

4.3 InChlKey

IFIQVSCCFRXSJV-NWCCWSSZSA-N

4.4 Canonical SMILES

CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1O)C)C(=O)O)C

4.5 lsomeric SMILES

C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4[C@@H](C(CC5)(C)C)O)C(=O)O)C)(C[C@H]([C@@H]([C@@]3(C)CO)O)O)C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 40 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 1.09741 0.454562 0 0
M  V30 2 C 0.844903 -0.487805 0 0
M  V30 3 C 0.844903 -1.46341 0 0
M  V30 4 C 1.19146e-15 -1.95122 0 0
M  V30 5 C -0.844903 -1.46341 0 0
M  V30 6 C -1.68981 -1.95122 0 0
M  V30 7 C -2.53471 -1.46341 0 0
M  V30 8 C -2.53471 -0.487805 0 0
M  V30 9 C -1.68981 -1.02899e-15 0 0
M  V30 10 C -1.68981 0.97561 0 0
M  V30 11 C -2.53471 1.46341 0 0
M  V30 12 C -3.37961 0.97561 0 0
M  V30 13 C -3.37961 -8.66516e-16 0 0
M  V30 14 C -4.22451 -0.487805 0 0
M  V30 15 C -5.06942 -1.29977e-15 0 0
M  V30 16 C -5.06942 0.97561 0 0
M  V30 17 C -4.22451 1.46341 0 0
M  V30 18 C -4.22451 2.43902 0 0
M  V30 19 C -5.06942 2.92683 0 0
M  V30 20 C -5.91432 2.43902 0 0
M  V30 21 C -5.91432 1.46341 0 0
M  V30 22 C -6.88993 1.46341 0 0
M  V30 23 C -6.40212 0.618512 0 0
M  V30 24 O -7.37773 0.618512 0 0
M  V30 25 O -6.75922 2.92683 0 0
M  V30 26 O -5.06942 3.90244 0 0
M  V30 27 C -3.37961 1.95122 0 0
M  V30 28 C -3.37961 -1.95122 0 0
M  V30 29 C -0.844903 -0.487805 0 0
M  V30 30 C 0 -0 0 0
M  V30 31 O -2.43707e-15 0.97561 0 0
M  V30 32 C -3.37961 -0.97561 0 0
M  V30 33 C -0.844903 -2.43902 0 0
M  V30 34 O -1.68981 -2.92683 0 0
M  V30 35 O 0 -2.92683 0 0
M  V30 36 C 1.61891 -1.08172 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 30
M  V30 3 1 2 3
M  V30 4 1 2 36
M  V30 5 1 3 4
M  V30 6 1 4 5
M  V30 7 1 5 29
M  V30 8 1 5 6
M  V30 9 1 5 33
M  V30 10 1 6 7
M  V30 11 1 7 8
M  V30 12 1 8 13
M  V30 13 1 8 9
M  V30 14 1 8 32
M  V30 15 2 9 10
M  V30 16 1 9 29
M  V30 17 1 10 11
M  V30 18 1 11 12
M  V30 19 1 12 17
M  V30 20 1 12 13
M  V30 21 1 13 14
M  V30 22 1 13 28
M  V30 23 1 14 15
M  V30 24 1 15 16
M  V30 25 1 16 21
M  V30 26 1 16 17
M  V30 27 1 17 18
M  V30 28 1 17 27
M  V30 29 1 18 19
M  V30 30 1 19 20
M  V30 31 1 19 26
M  V30 32 1 20 21
M  V30 33 1 20 25
M  V30 34 1 21 22
M  V30 35 1 21 23
M  V30 36 1 23 24
M  V30 37 1 29 30
M  V30 38 1 30 31
M  V30 39 2 33 34
M  V30 40 1 33 35
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
茯苓	Indian Bread	Poria
诃子	Medicine Termilia Fruit	Fructus Chebulae

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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