CAS号:18449-41-7-羟基积雪草酸 - Madecassic Acid-科华智慧

1. 主信息

英文名:	Madecassic Acid
中文名:	羟基积雪草酸
CAS编号:	18449-41-7
化学分子式：	C₃₀H₄₈O₆
化学分子量：	504.7 g/mol
SMILES：	CC1CCC2(CCC3(C(=CCC4C3(CC(C5C4(CC(C(C5(C)CO)O)O)C)O)C)C2C1C)C)C(=O)O
来源：	积雪草番石榴
结构类型：	三萜类
其它名称或标识：	madecassic acid

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	20mg	HPLC≥98%	256	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

-1 -2 -3 84 88 0 1 0 0 0 0 0999 V2000 -2.7496 2.7902 0.0361 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7091 -1.1428 0.0479 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0550 -3.0633 -1.1274 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7606 -0.2639 2.8191 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5518 2.9497 -0.8432 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3507 1.5522 -2.1851 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2316 0.8818 0.0855 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9912 -0.3481 -0.5381 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5573 -0.1881 -0.8289 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2261 0.3605 0.6441 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2298 0.3987 0.4710 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0771 1.5014 1.2359 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5662 1.7178 0.9413 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8106 0.3691 0.5153 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9672 -0.4354 -0.4539 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4991 -0.5851 -0.4114 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1452 -1.6157 -1.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1790 -0.9388 -1.7122 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0702 1.5755 1.1415 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1738 0.7600 -0.0364 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0030 1.9863 -0.9929 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5757 1.3191 1.2667 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2875 -1.0856 0.2036 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6732 -1.6842 -1.0608 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8543 0.6159 -2.1178 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3013 -0.9844 -1.4893 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 -0.6025 1.8585 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0080 -1.7916 0.4536 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7049 0.6209 0.0658 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2895 0.7128 1.9560 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5593 -1.8686 0.4393 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5080 1.3911 -0.4051 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1599 -0.5455 0.9272 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9632 1.7679 -1.1498 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3820 -3.1192 -0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1152 -3.0081 1.3015 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9635 -1.1211 0.2417 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9388 -0.3252 1.2508 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6297 2.4540 1.5462 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0533 0.8518 2.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0101 2.0415 1.8861 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8312 -0.8207 -1.4360 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7734 -2.2968 -0.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7791 -2.0406 -1.9972 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3295 -0.3696 -2.6328 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5166 -1.9619 -1.9117 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6943 1.9162 2.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9607 2.4354 0.4777 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7918 1.7326 -1.6972 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8861 2.1806 -1.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2550 2.9498 -0.5410 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0624 2.2613 1.5501 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7580 0.6341 2.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0474 -1.7637 1.0318 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0962 -1.2185 -1.9552 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1659 0.3743 -2.9296 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8374 0.3930 -2.5349 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8289 1.6946 -1.9827 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8597 -1.5170 -2.2565 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5586 -1.5340 1.5979 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0321 -0.8870 2.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 -0.1445 2.6944 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7138 -1.6446 1.4957 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1560 1.5377 0.4675 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1338 0.4924 -0.9384 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8938 -2.0412 -0.5927 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9827 1.7088 2.2846 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3818 0.6794 2.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5896 1.4116 -0.2227 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1524 2.4092 -0.2271 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3887 1.1677 -1.4638 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2553 -0.5990 0.8936 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8898 -0.3684 1.9753 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3102 3.5736 0.4082 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2905 -3.0943 0.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6609 -3.3517 -1.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6967 -3.9530 0.6299 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1105 -0.9944 0.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6926 -3.5167 -0.3472 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8719 -3.9868 0.8777 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2079 -2.9539 1.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7188 -2.9645 2.3213 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0659 -0.0527 3.7177 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4262 3.6160 -1.5521 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 74 1 0 0 0 0 2 23 1 0 0 0 0 2 78 1 0 0 0 0 3 24 1 0 0 0 0 3 79 1 0 0 0 0 4 30 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 18 1 0 0 0 0 8 37 1 0 0 0 0 9 11 1 0 0 0 0 9 17 1 0 0 0 0 9 25 1 0 0 0 0 10 15 1 0 0 0 0 10 19 1 0 0 0 0 10 27 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 38 1 0 0 0 0 12 13 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 14 23 1 0 0 0 0 14 30 1 0 0 0 0 14 32 1 0 0 0 0 15 16 1 0 0 0 0 15 26 2 0 0 0 0 16 20 1 0 0 0 0 16 28 1 0 0 0 0 16 42 1 0 0 0 0 17 24 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 26 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 22 1 0 0 0 0 19 47 1 0 0 0 0 19 48 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 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 24 1 0 0 0 0 23 54 1 0 0 0 0 24 55 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 26 59 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 28 31 1 0 0 0 0 28 35 1 0 0 0 0 28 63 1 0 0 0 0 29 33 1 0 0 0 0 29 64 1 0 0 0 0 29 65 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 31 33 1 0 0 0 0 31 36 1 0 0 0 0 31 66 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 75 1 0 0 0 0 35 76 1 0 0 0 0 35 77 1 0 0 0 0 36 80 1 0 0 0 0 36 81 1 0 0 0 0 36 82 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

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

4.2 InChl

InChI=1S/C30H48O6/c1-16-9-10-30(25(35)36)12-11-28(5)18(22(30)17(16)2)7-8-21-26(3)13-20(33)24(34)27(4,15-31)23(26)19(32)14-29(21,28)6/h7,16-17,19-24,31-34H,8-15H2,1-6H3,(H,35,36)/t16-,17+,19-,20-,21-,22+,23-,24+,26-,27+,28-,29-,30+/m1/s1

4.3 InChlKey

PRAUVHZJPXOEIF-AOLYGAPISA-N

4.4 Canonical SMILES

CC1CCC2(CCC3(C(=CCC4C3(CC(C5C4(CC(C(C5(C)CO)O)O)C)O)C)C2C1C)C)C(=O)O

4.5 lsomeric SMILES

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

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 0.844903 1.46341 0 0
M  V30 2 C 0.844903 0.487805 0 0
M  V30 3 C 1.68981 -1.8955e-16 0 0
M  V30 4 C 1.68981 -0.97561 0 0
M  V30 5 C 0.844903 -1.46341 0 0
M  V30 6 C 0.844903 -2.43902 0 0
M  V30 7 C -5.29386e-16 -2.92683 0 0
M  V30 8 C -0.844903 -2.43902 0 0
M  V30 9 C -0.844903 -1.46341 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 -2.53471 -2.43902 0 0
M  V30 13 C -1.68981 -2.92683 0 0
M  V30 14 C -1.68981 -3.90244 0 0
M  V30 15 C -2.53471 -4.39024 0 0
M  V30 16 C -3.37961 -3.90244 0 0
M  V30 17 C -3.37961 -2.92683 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 -5.06942 -3.90244 0 0
M  V30 21 C -4.22451 -4.39024 0 0
M  V30 22 C -4.71232 -5.23515 0 0
M  V30 23 C -3.73671 -5.23515 0 0
M  V30 24 O -4.22451 -6.08005 0 0
M  V30 25 O -5.91432 -4.39024 0 0
M  V30 26 O -5.91432 -2.43902 0 0
M  V30 27 C -3.37961 -1.95122 0 0
M  V30 28 O -2.53471 -5.36585 0 0
M  V30 29 C -1.24742e-15 -3.90244 0 0
M  V30 30 C 2.56796e-16 -0.97561 0 0
M  V30 31 C 0 -0 0 0
M  V30 32 C -0.844903 0.487805 0 0
M  V30 33 C -0.844903 -3.41463 0 0
M  V30 34 C 1.68981 -1.95122 0 0
M  V30 35 O 1.68981 -2.92683 0 0
M  V30 36 O 2.53471 -1.46341 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 31
M  V30 3 1 2 3
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 1 5 30
M  V30 7 1 5 6
M  V30 8 1 5 34
M  V30 9 1 6 7
M  V30 10 1 7 8
M  V30 11 1 8 13
M  V30 12 1 8 9
M  V30 13 1 8 33
M  V30 14 2 9 10
M  V30 15 1 9 30
M  V30 16 1 10 11
M  V30 17 1 11 12
M  V30 18 1 12 17
M  V30 19 1 12 13
M  V30 20 1 13 14
M  V30 21 1 13 29
M  V30 22 1 14 15
M  V30 23 1 15 16
M  V30 24 1 15 28
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 30 31
M  V30 38 1 31 32
M  V30 39 2 34 35
M  V30 40 1 34 36
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