CAS号:508-02-1-齐墩果酸 - Oleanolic Acid-科华智慧

1. 主信息

英文名:	Oleanolic Acid
中文名:	齐墩果酸
CAS编号:	508-02-1
化学分子式：	C₃₀H₄₈O₃
化学分子量：	456.7 g/mol
SMILES：	CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1)C)C(=O)O)C
来源：	枇杷女贞兴安杜鹃石榴夏枯草
结构类型：	三萜类
其它名称或标识：	Hederins Oleanane Triterpenes Oleanol Oleanolic Acid Triterpenes, Oleanane

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%	60	点击购买	2-8℃	现货	-
科华智慧	100mg	HPLC≥98%	280	点击购买	2-8℃	现货	-
科华智慧	200mg	HPLC≥98%	480	点击购买	2-8℃	现货	-
科华智慧	1g	98%	1280	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 7.1335 -1.3511 -0.2535 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0819 3.0780 0.6408 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8903 1.7484 2.0579 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7096 0.7948 -0.1453 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4469 -0.4779 0.4212 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0086 -0.3454 0.7197 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7571 0.3277 -0.7035 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6788 0.2478 -0.5749 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5632 1.4469 -1.2692 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5180 -0.4300 0.4034 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0497 1.6076 -0.9406 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2514 0.2067 -0.6225 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0500 -0.4738 0.4098 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6300 -1.1327 1.5587 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5580 1.5576 -1.2286 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5857 -1.7754 0.9539 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6999 0.8514 -0.0536 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5304 1.8720 0.9700 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0684 1.3379 -1.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7113 -1.2518 -0.3245 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8580 -1.0741 1.3866 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3075 0.4892 1.9913 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1113 -1.8470 0.9456 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6322 -0.6635 -1.9021 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5694 -1.7094 -0.3609 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2335 0.7234 -0.1898 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1078 -1.8216 -0.4185 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7417 0.5534 -2.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9312 1.2261 0.3135 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6919 -0.5070 -0.9680 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4959 1.9126 1.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4901 -2.9720 -1.3707 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6886 -2.1489 0.9703 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4179 -1.2095 -0.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3772 -0.4324 -1.3898 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1543 2.4295 -1.5353 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5222 0.8522 -2.1845 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5244 2.0276 -1.8322 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1881 2.3520 -0.1525 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3591 -0.6302 1.4542 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8469 -0.6738 2.5261 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9131 -2.1884 1.6446 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1621 1.8680 -2.2044 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4308 2.4261 -0.5804 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2143 -2.4534 0.1739 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2263 -2.1787 1.9086 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1433 1.5525 1.7683 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4713 2.1447 1.4430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1450 2.8158 0.5739 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5226 2.2814 -1.6983 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2623 0.6236 -2.1765 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3985 -1.8976 -1.1569 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4273 -1.6010 2.1497 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2195 0.1682 2.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4386 1.5526 1.7856 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5274 0.4027 2.7491 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5412 -1.3647 1.8298 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4213 -2.8969 1.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5980 -0.8618 -2.3728 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0105 -0.2746 -2.7108 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2304 -1.6377 -1.6063 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1965 -1.6927 -1.3885 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1539 -2.6211 0.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6518 1.6096 -0.6860 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6985 0.7037 0.8050 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8253 0.4322 -2.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2645 -0.0887 -2.8053 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5293 1.5939 -2.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8398 0.9619 1.3671 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0072 1.2890 0.1101 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5251 2.2333 0.1771 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7886 -0.5480 -0.9554 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4063 -0.3862 -2.0209 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5781 -3.0802 -1.4435 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0810 -3.9269 -1.0216 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1062 -2.7967 -2.3821 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4657 -1.3789 1.7139 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2849 -3.0946 1.3499 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7789 -2.2503 0.9239 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4842 -1.2934 -1.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9607 3.7784 1.3166 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 80 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 18 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 24 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 21 2 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 20 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 25 1 0 0 0 0 13 40 1 0 0 0 0 14 21 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 19 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 19 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 18 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 23 1 0 0 0 0 20 52 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 59 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 25 27 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 26 30 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 27 30 1 0 0 0 0 27 32 1 0 0 0 0 27 33 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 77 1 0 0 0 0 33 78 1 0 0 0 0 33 79 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

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

4.2 InChl

InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23-,27-,28+,29+,30-/m0/s1

4.3 InChlKey

MIJYXULNPSFWEK-GTOFXWBISA-N

4.4 Canonical SMILES

CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1)C)C(=O)O)C

4.5 lsomeric SMILES

C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)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 1.09524 0.453665 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 2.10796e-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 -1.56746e-15 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 -2.05391e-15 0 0
M  V30 14 C -4.21618 -0.486842 0 0
M  V30 15 C -5.05941 -2.81062e-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 -3.37294 -0.973684 0 0
M  V30 30 C -0.843235 -2.43421 0 0
M  V30 31 O -1.68647 -2.92105 0 0
M  V30 32 O 2.48632e-15 -2.92105 0 0
M  V30 33 C 1.61571 -1.07958 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 2 33
M  V30 5 1 3 4
M  V30 6 1 4 5
M  V30 7 1 5 27
M  V30 8 1 5 6
M  V30 9 1 5 30
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 29
M  V30 15 2 9 10
M  V30 16 1 9 27
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 26
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 25
M  V30 29 1 18 19
M  V30 30 1 19 20
M  V30 31 1 20 21
M  V30 32 1 20 24
M  V30 33 1 21 22
M  V30 34 1 21 23
M  V30 35 1 27 28
M  V30 36 2 30 31
M  V30 37 1 30 32
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
地肤子	fruit of Belvedere	Fructus Kochiae
满山红	Dahurian Rhododendron Leaf	Folium Rhododendri Daurici
牡丹皮	Tree Peony Bark	Cortex Moutan
木通	Akebia, Clematis stem	Caulis Aristolochiae seu Clematis
香茶菜	Common Rabdosia	Isodon amethystoides
岩白菜	Purple Bergenia	Bergenia purpurascens
泽兰	Hirsute Shiny Bugleweed Herb	Herba Lycopi
苎麻根	Ramine root	Radix Boehmeriae

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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