CAS号:77-52-1-熊果酸 - Ursolic Acid-科华智慧

1. 主信息

英文名:	Ursolic Acid
中文名:	熊果酸
CAS编号:	77-52-1
化学分子式：	C₃₀H₄₈O₃
化学分子量：	456.7 g/mol
SMILES：	CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1C)C)C(=O)O
来源：	枇杷
结构类型：	三萜类
其它名称或标识：	(+)-ursolic acid (3 beta)-3-hydroxyurs-12-en-28-oic acid 3 Epi Ursolic Acid 3 Epiursolic Acid 3-epi-ursolic 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%	80	点击购买	2-8℃	现货	-
科华智慧	250mg	95%(HPLC)	126	点击购买	2-8℃	现货	-
科华智慧	1g	95%(HPLC)	358	点击购买	2-8℃	现货	-
科华智慧	5g	95%(HPLC)	950	点击购买	2-8℃	现货	-
科华智慧	25g	95%(HPLC)	2550	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 81 85 0 1 0 0 0 0 0999 V2000 -7.0594 -1.3627 0.1814 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5191 2.9016 -0.5498 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4685 1.5897 -2.0896 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6901 0.9257 0.1571 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3998 -0.3254 -0.4905 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9713 -0.2220 -0.7573 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7988 0.4702 0.6763 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6399 0.2684 0.5793 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5519 1.4673 1.3321 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5463 -0.3343 -0.4043 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0425 1.6194 1.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2087 0.1797 0.6469 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0739 -0.5137 -0.3307 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5820 -0.8468 -1.6896 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6376 1.7237 1.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5135 -1.6510 -1.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8228 0.7602 0.1705 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1084 1.4353 1.3557 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5543 2.0789 -0.8824 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8953 -0.8777 -1.4525 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6376 -1.2675 0.2646 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3144 0.6755 -1.9730 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0365 -1.7650 -1.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5795 -1.7784 0.4358 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7009 -0.4322 1.9405 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2832 0.4545 0.5961 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0902 -2.0292 0.1340 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9349 1.2333 -0.2133 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6844 0.4224 2.1075 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8615 -0.7314 -0.1654 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9000 1.7677 -0.9602 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7748 -3.0485 0.1242 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7604 -2.7876 1.2883 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3273 -1.1205 0.2642 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3080 -0.4539 1.3445 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1621 2.4319 1.6792 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4966 0.7939 2.1921 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5201 1.9745 1.9394 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2013 2.4057 0.2793 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3987 -0.6915 -1.3688 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7453 -0.2475 -2.5887 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8980 -1.8684 -1.9291 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1973 2.2117 1.9403 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6244 2.4709 0.2642 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1123 -2.3642 -0.3369 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1596 -1.9865 -2.0517 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5983 2.3765 1.6366 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1794 0.8007 2.2472 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4881 2.3119 -1.3869 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2575 3.0182 -0.4030 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1837 1.8587 -1.6594 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4633 -1.4124 -2.2112 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3178 -1.9612 1.0542 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5636 0.6221 -2.7629 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2442 0.3807 -2.4641 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4383 1.7269 -1.7098 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4911 -1.2435 -1.8951 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3190 -2.8163 -1.1903 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4819 -1.5933 1.5118 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6660 -0.8426 2.2413 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3478 0.1272 2.8128 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0394 -1.2905 1.7974 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3253 0.2232 1.6687 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9501 1.3134 0.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1781 -2.6636 -0.7586 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5447 2.2397 -0.0316 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8666 1.0307 -1.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0059 1.2642 0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1733 -0.2479 2.8077 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5006 1.4514 2.4317 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7613 0.2592 2.2214 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8176 -0.5226 -1.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9251 -0.8468 0.0748 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7903 -3.2743 -0.9473 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1803 -3.9170 0.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7326 -2.9505 0.4423 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4123 -1.3851 1.0862 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8097 -2.9984 1.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7325 -2.2068 2.2162 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2710 -3.7477 1.4757 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5793 3.5666 -1.2683 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 77 1 0 0 0 0 2 31 1 0 0 0 0 2 81 1 0 0 0 0 3 31 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 19 1 0 0 0 0 5 6 1 0 0 0 0 5 14 1 0 0 0 0 5 34 1 0 0 0 0 6 8 1 0 0 0 0 6 16 1 0 0 0 0 6 22 1 0 0 0 0 7 10 1 0 0 0 0 7 15 1 0 0 0 0 7 25 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 35 1 0 0 0 0 9 11 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 13 1 0 0 0 0 10 20 2 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 21 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 17 1 0 0 0 0 13 24 1 0 0 0 0 13 40 1 0 0 0 0 14 20 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 18 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 23 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 18 1 0 0 0 0 17 26 1 0 0 0 0 17 31 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 21 23 1 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 22 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 24 27 1 0 0 0 0 24 32 1 0 0 0 0 24 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 26 30 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 27 30 1 0 0 0 0 27 33 1 0 0 0 0 27 65 1 0 0 0 0 28 66 1 0 0 0 0 28 67 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 32 74 1 0 0 0 0 32 75 1 0 0 0 0 32 76 1 0 0 0 0 33 78 1 0 0 0 0 33 79 1 0 0 0 0 33 80 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-hydroxy-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/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1

4.3 InChlKey

WCGUUGGRBIKTOS-GPOJBZKASA-N

4.4 Canonical SMILES

CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)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)O)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 33 37 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 1.68647 -1.08101e-16 0 0
M  V30 2 C 0.843235 -0.486842 0 0
M  V30 3 C 0.843235 -1.46053 0 0
M  V30 4 C 1.40531e-15 -1.94737 0 0
M  V30 5 C -0.843235 -1.46053 0 0
M  V30 6 C -1.68647 -1.94737 0 0
M  V30 7 C -2.52971 -1.46053 0 0
M  V30 8 C -2.52971 -0.486842 0 0
M  V30 9 C -1.68647 -6.48604e-16 0 0
M  V30 10 C -1.68647 0.973684 0 0
M  V30 11 C -2.52971 1.46053 0 0
M  V30 12 C -3.37294 0.973684 0 0
M  V30 13 C -3.37294 -1.51341e-15 0 0
M  V30 14 C -4.21618 -0.486842 0 0
M  V30 15 C -5.05941 -2.59442e-15 0 0
M  V30 16 C -5.05941 0.973684 0 0
M  V30 17 C -4.21618 1.46053 0 0
M  V30 18 C -4.21618 2.43421 0 0
M  V30 19 C -5.05941 2.92105 0 0
M  V30 20 C -5.90265 2.43421 0 0
M  V30 21 C -5.90265 1.46053 0 0
M  V30 22 C -6.87633 1.46053 0 0
M  V30 23 C -6.38949 0.617291 0 0
M  V30 24 O -6.74588 2.92105 0 0
M  V30 25 C -3.37294 1.94737 0 0
M  V30 26 C -3.37294 -1.94737 0 0
M  V30 27 C -0.843235 -0.486842 0 0
M  V30 28 C 0 -0 0 0
M  V30 29 C -1.40531e-15 0.973684 0 0
M  V30 30 C -3.37294 -0.973684 0 0
M  V30 31 C -0.843235 -2.43421 0 0
M  V30 32 O -1.68647 -2.92105 0 0
M  V30 33 O 1.29721e-15 -2.92105 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 28
M  V30 3 1 2 3
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 1 5 27
M  V30 7 1 5 6
M  V30 8 1 5 31
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 30
M  V30 14 2 9 10
M  V30 15 1 9 27
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 26
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 25
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 27 28
M  V30 35 1 28 29
M  V30 36 2 31 32
M  V30 37 1 31 33
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
大枣	Jujube Chinese date	Fructus Zizyphi Jujubae
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