CAS号:7372-30-7-熊果酸乙酸酯 - Ursolic acid acetate-科华智慧

1. 主信息

英文名:	Ursolic acid acetate
中文名:	熊果酸乙酸酯
CAS编号:	7372-30-7
化学分子式：	C₃₂H₅₀O₄
化学分子量：	498.7 g/mol
SMILES：	CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC(=O)C)C)C)C2C1C)C)C(=O)O
来源：	-
结构类型：	-
其它名称或标识：	3 beta-O-acetylursolic acid O-acetylursolic 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	10mg	HPLC≥95%	2400	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 86 90 0 1 0 0 0 0 0999 V2000 -6.4889 -0.4259 0.2796 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4697 2.5655 -0.6292 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2688 1.3478 -2.1362 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7130 -2.7246 0.3244 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0874 1.1689 0.1585 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7584 -0.0099 -0.4606 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3127 0.2562 -0.7152 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5248 0.5659 0.6725 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9110 0.8374 0.6183 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6992 1.8189 1.3313 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1707 -0.3317 -0.4002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1683 2.1240 1.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4795 0.9177 0.7014 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6712 -0.6719 -0.3370 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0137 -0.6355 -1.6574 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4964 1.7289 1.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0074 -1.1118 -0.9971 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5569 0.5229 0.1350 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3343 2.2835 -0.9024 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9312 1.2901 1.3143 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0642 -0.4816 0.3485 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4543 -0.8199 -1.4328 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5712 1.1649 -1.9435 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5335 -1.0622 -0.9585 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3447 -0.2998 1.9533 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0473 -1.9704 0.4473 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9809 0.0703 0.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5194 -2.3860 0.1365 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0984 2.0284 -0.1709 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9109 1.2340 2.1616 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4213 -1.1831 -0.1925 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7289 1.4975 -1.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1085 -3.1524 0.1652 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1172 -3.1923 1.2982 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1131 -1.6105 0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3903 -1.3534 -0.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7631 -0.7956 0.3074 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6492 0.0964 1.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2053 2.7420 1.6579 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7068 1.1578 2.2025 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5980 2.5418 1.9469 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2505 2.9105 0.2771 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9640 -0.9006 -1.3746 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1218 -0.0372 -2.5655 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4393 -1.6213 -1.8761 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1201 2.2757 1.9020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5544 2.4598 0.2178 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6762 -1.8519 -0.2565 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7012 -1.4978 -1.9771 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7345 3.1937 -0.4423 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5748 2.6065 -1.4026 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0362 1.9730 -1.6819 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5215 2.1781 1.5741 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9437 0.6665 2.2163 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7953 -1.1715 1.1619 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9540 -1.4248 -2.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8390 1.0182 -2.7392 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5324 0.9635 -2.4211 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5790 2.2277 -1.6979 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9359 -0.5042 -1.8110 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8864 -2.0870 -1.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2638 -0.8057 2.2527 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0625 0.3085 2.8186 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5940 -1.0849 1.8313 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9814 -1.7580 1.5207 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0095 -0.1463 1.6291 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7340 0.8507 0.3948 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5296 -3.0410 -0.7454 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0653 1.8009 -1.2364 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1571 2.1778 0.0739 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6005 2.9900 -0.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4343 0.5511 2.8736 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6554 2.2579 2.4521 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9952 1.1352 2.2894 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3884 -0.9888 -1.2722 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4690 -1.4074 0.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0884 -3.3963 -0.9021 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4248 -4.0503 0.7048 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0862 -2.9385 0.4908 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1356 -3.5178 1.0593 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1612 -2.5965 2.2159 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5303 -4.0914 1.5068 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5926 3.2082 -1.3599 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1738 -0.8549 -1.6743 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0578 -0.7427 -0.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8847 -2.3057 -0.9380 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 35 1 0 0 0 0 2 32 1 0 0 0 0 2 83 1 0 0 0 0 3 32 2 0 0 0 0 4 35 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 6 15 1 0 0 0 0 6 37 1 0 0 0 0 7 9 1 0 0 0 0 7 17 1 0 0 0 0 7 23 1 0 0 0 0 8 11 1 0 0 0 0 8 16 1 0 0 0 0 8 25 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 38 1 0 0 0 0 10 12 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 14 1 0 0 0 0 11 22 2 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 21 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 18 1 0 0 0 0 14 26 1 0 0 0 0 14 43 1 0 0 0 0 15 22 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 20 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 24 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 20 1 0 0 0 0 18 27 1 0 0 0 0 18 32 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 24 1 0 0 0 0 21 55 1 0 0 0 0 22 56 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 26 28 1 0 0 0 0 26 33 1 0 0 0 0 26 65 1 0 0 0 0 27 31 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 28 31 1 0 0 0 0 28 34 1 0 0 0 0 28 68 1 0 0 0 0 29 69 1 0 0 0 0 29 70 1 0 0 0 0 29 71 1 0 0 0 0 30 72 1 0 0 0 0 30 73 1 0 0 0 0 30 74 1 0 0 0 0 31 75 1 0 0 0 0 31 76 1 0 0 0 0 33 77 1 0 0 0 0 33 78 1 0 0 0 0 33 79 1 0 0 0 0 34 80 1 0 0 0 0 34 81 1 0 0 0 0 34 82 1 0 0 0 0 35 36 1 0 0 0 0 36 84 1 0 0 0 0 36 85 1 0 0 0 0 36 86 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,8aR,10S,12aR,14bS)-10-acetyloxy-1,2,6a,6b,9,9,12a-heptamethyl-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/C32H50O4/c1-19-11-16-32(27(34)35)18-17-30(7)22(26(32)20(19)2)9-10-24-29(6)14-13-25(36-21(3)33)28(4,5)23(29)12-15-31(24,30)8/h9,19-20,23-26H,10-18H2,1-8H3,(H,34,35)/t19-,20+,23+,24-,25+,26+,29+,30-,31-,32+/m1/s1

4.3 InChlKey

PHFUCJXOLZAQNH-OTMOLZNZSA-N

4.4 Canonical SMILES

CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC(=O)C)C)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(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)OC(=O)C)C)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 1.68981 -1.08314e-16 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 2.05797e-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 -1.08314e-16 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 -2.16629e-16 0 0
M  V30 14 C -4.22451 -0.487805 0 0
M  V30 15 C -5.06942 -4.33258e-16 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 -6.75922 2.92683 0 0
M  V30 25 C -6.75922 3.90244 0 0
M  V30 26 O -5.91432 4.39024 0 0
M  V30 27 C -7.60413 4.39024 0 0
M  V30 28 C -3.37961 1.95122 0 0
M  V30 29 C -3.37961 -1.95122 0 0
M  V30 30 C -0.844903 -0.487805 0 0
M  V30 31 C 0 -0 0 0
M  V30 32 C -1.1373e-15 0.97561 0 0
M  V30 33 C -3.37961 -0.97561 0 0
M  V30 34 C -0.844903 -2.43902 0 0
M  V30 35 O -1.68981 -2.92683 0 0
M  V30 36 O 1.5164e-15 -2.92683 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 16 21
M  V30 25 1 16 17
M  V30 26 1 17 18
M  V30 27 1 17 28
M  V30 28 1 18 19
M  V30 29 1 19 20
M  V30 30 1 20 21
M  V30 31 1 20 24
M  V30 32 1 21 22
M  V30 33 1 21 23
M  V30 34 1 24 25
M  V30 35 2 25 26
M  V30 36 1 25 27
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
女贞子	fruit of Glossy privet	Fructus Ligustri lucidi
葡萄	Rose Apple	Fructus Syzygii
秋木瓜	Common Floweringquince	Chaenomeles lagenaria [Syn. Chaenomeles speciosa]
榕树	Smallfruit Fig	Ficus microcarpa
锁阳	Songaria Cynomorium	Cynomorium songaricum
杨梅树皮	Chinese Waxmyrtle Bark	Myrica rubra
泽兰	Hirsute Shiny Bugleweed Herb	Herba Lycopi

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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