CAS号:4547-24-4-科罗索酸 - Corosolic acid-科华智慧

1. 主信息

英文名:	Corosolic acid
中文名:	科罗索酸
CAS编号:	4547-24-4
化学分子式：	C₃₀H₄₈O₄
化学分子量：	472.7 g/mol
SMILES：	CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)O)O)C)C)C2C1C)C)C(=O)O
来源：	枇杷杜仲积雪草山楂龙胆
结构类型：	三萜类
其它名称或标识：	2alpha-hydroxyursoloic acid corosolic acid Glucosol

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%	240	点击购买	-20℃	现货	-
科华智慧	100mg	HPLC≥98%	1600	点击购买	-20℃	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 82 86 0 1 0 0 0 0 0999 V2000 -6.9412 -0.9213 0.3318 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3583 -2.8878 -0.9256 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3454 2.9502 -0.9148 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0830 1.5608 -2.2076 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4339 0.9548 0.1770 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2306 -0.2740 -0.4058 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7986 -0.0864 -0.6495 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0304 0.4220 0.6934 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4108 0.5028 0.6733 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2392 1.6087 1.3339 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7250 -0.3933 -0.4204 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7231 1.8350 1.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9824 0.5136 0.7722 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2552 -0.5650 -0.4233 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4687 -0.8985 -1.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4282 -1.4907 -0.8796 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9072 1.6270 1.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9609 0.7724 -0.0795 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2392 2.0498 -0.9182 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4118 1.3489 1.2377 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5155 -0.9170 0.4521 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0188 -0.9486 -1.4256 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1156 0.7728 -1.8992 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9560 -1.5160 -0.8383 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8953 -0.5292 1.9200 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7713 -1.7720 0.4374 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4920 0.6109 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3204 -1.8722 0.3789 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6569 1.5789 -0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4022 0.8493 2.2324 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9552 -0.5542 0.8356 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7304 1.7749 -1.1936 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1138 -3.0942 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8844 -3.0122 1.2352 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1940 -1.0367 0.3839 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1074 -0.2027 1.4657 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7856 2.5654 1.6209 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2095 0.9852 2.2303 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1640 2.2627 1.9436 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8474 2.5925 0.2604 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5526 -0.8139 -1.4553 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6558 -0.3576 -2.5257 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8190 -1.9251 -1.7517 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0490 -2.1941 -0.1248 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1025 -1.9059 -1.8423 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5651 1.9808 2.1372 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7941 2.4834 0.4893 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4599 1.7488 -1.7014 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1686 2.3170 -1.4152 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1242 2.9920 -0.4963 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9208 2.2857 1.4989 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6097 0.6673 2.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2770 -1.5859 1.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5457 -1.4972 -2.2038 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3955 0.6291 -2.7061 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0784 0.5212 -2.3488 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1578 1.8419 -1.6868 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3928 -1.0258 -1.7129 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3734 -0.0641 2.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3825 -1.4643 1.6768 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8661 -0.8079 2.3329 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5087 -1.6119 1.4862 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9692 1.5244 0.3558 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8877 0.4664 -1.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6218 -2.0596 -0.6608 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1946 2.5629 0.0112 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7166 1.6937 0.1431 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6312 1.3257 -1.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8819 0.2084 2.9528 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4782 0.6991 2.3795 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1935 1.8918 2.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0482 -0.6248 0.7696 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7199 -0.3634 1.8896 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3586 -3.3389 -1.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4356 -3.9273 0.6410 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0252 -3.0538 0.1082 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2177 -1.8383 0.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0147 -3.3540 -0.1444 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5184 -2.9536 2.2657 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6150 -3.9909 0.8279 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9790 -2.9736 1.2632 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2075 3.6129 -1.6247 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 24 1 0 0 0 0 2 78 1 0 0 0 0 3 32 1 0 0 0 0 3 82 1 0 0 0 0 4 32 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 35 1 0 0 0 0 7 9 1 0 0 0 0 7 16 1 0 0 0 0 7 23 1 0 0 0 0 8 11 1 0 0 0 0 8 17 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 36 1 0 0 0 0 10 12 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 14 1 0 0 0 0 11 22 2 0 0 0 0 12 39 1 0 0 0 0 12 40 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 41 1 0 0 0 0 15 22 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 24 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 20 1 0 0 0 0 17 46 1 0 0 0 0 17 47 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 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 24 1 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 58 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 28 1 0 0 0 0 26 33 1 0 0 0 0 26 62 1 0 0 0 0 27 31 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 28 31 1 0 0 0 0 28 34 1 0 0 0 0 28 65 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 29 68 1 0 0 0 0 30 69 1 0 0 0 0 30 70 1 0 0 0 0 30 71 1 0 0 0 0 31 72 1 0 0 0 0 31 73 1 0 0 0 0 33 74 1 0 0 0 0 33 75 1 0 0 0 0 33 76 1 0 0 0 0 34 79 1 0 0 0 0 34 80 1 0 0 0 0 34 81 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,10R,11R,12aR,14bS)-10,11-dihydroxy-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/C30H48O4/c1-17-10-13-30(25(33)34)15-14-28(6)19(23(30)18(17)2)8-9-22-27(5)16-20(31)24(32)26(3,4)21(27)11-12-29(22,28)7/h8,17-18,20-24,31-32H,9-16H2,1-7H3,(H,33,34)/t17-,18+,20-,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1

4.3 InChlKey

HFGSQOYIOKBQOW-ZSDYHTTISA-N

4.4 Canonical SMILES

CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)O)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(C[C@H]([C@@H](C5(C)C)O)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 34 38 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 1.68764 2.16351e-16 0 0
M  V30 2 C 0.84382 -0.487179 0 0
M  V30 3 C 0.84382 -1.46154 0 0
M  V30 4 C 1.18993e-15 -1.94872 0 0
M  V30 5 C -0.84382 -1.46154 0 0
M  V30 6 C -1.68764 -1.94872 0 0
M  V30 7 C -2.53146 -1.46154 0 0
M  V30 8 C -2.53146 -0.487179 0 0
M  V30 9 C -1.68764 -2.16351e-16 0 0
M  V30 10 C -1.68764 0.974359 0 0
M  V30 11 C -2.53146 1.46154 0 0
M  V30 12 C -3.37528 0.974359 0 0
M  V30 13 C -3.37528 -1.29811e-15 0 0
M  V30 14 C -4.2191 -0.487179 0 0
M  V30 15 C -5.06292 -1.73081e-15 0 0
M  V30 16 C -5.06292 0.974359 0 0
M  V30 17 C -4.2191 1.46154 0 0
M  V30 18 C -4.2191 2.4359 0 0
M  V30 19 C -5.06292 2.92308 0 0
M  V30 20 C -5.90674 2.4359 0 0
M  V30 21 C -5.90674 1.46154 0 0
M  V30 22 C -6.8811 1.46154 0 0
M  V30 23 C -6.39392 0.617719 0 0
M  V30 24 O -6.75056 2.92308 0 0
M  V30 25 O -5.06292 3.89744 0 0
M  V30 26 C -3.37528 1.94872 0 0
M  V30 27 C -3.37528 -1.94872 0 0
M  V30 28 C -0.84382 -0.487179 0 0
M  V30 29 C 0 -0 0 0
M  V30 30 C -1.62263e-15 0.974359 0 0
M  V30 31 C -3.37528 -0.974359 0 0
M  V30 32 C -0.84382 -2.4359 0 0
M  V30 33 O -1.68764 -2.92308 0 0
M  V30 34 O 1.29811e-15 -2.92308 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 29
M  V30 3 1 2 3
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 1 5 28
M  V30 7 1 5 6
M  V30 8 1 5 32
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 31
M  V30 14 2 9 10
M  V30 15 1 9 28
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 27
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 26
M  V30 28 1 18 19
M  V30 29 1 19 20
M  V30 30 1 19 25
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 28 29
M  V30 36 1 29 30
M  V30 37 2 32 33
M  V30 38 1 32 34
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
粗叶悬钩子	Roughleaf Raspberry	Rubus alceaefolius
大花紫薇	Queen Crapemyrtle	Lagerstroemia speciosa
大枣	Jujube Chinese date	Fructus Zizyphi Jujubae
丹参	root of Ligulilobe sage	Radix Salviae liguliobae
覆盆子	Rubi Fructus	-
诃子	Medicine Termilia Fruit	Fructus Chebulae
红筷子	Great Willowherb (Firewood)	Chamaenerion angustifolium [Syn. Epilobium angusti
金樱子	fruit of Cherokee Rose	Fructus Rosae laevigatae
凌霄花	flower of Common Trumpetcreeper	Flos Campsis
枇杷叶	Loquat Leaf	Folium Eriobotryae

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7. 相关靶点

基因靶点	靶点位置	参考文献
CYBB	Xp21.1-p11.4	26869350
DDIT3	12q13.3	30176898
DNM1L	12p11.21	26869350
EIF2AK3	2p11.2	30176898
ERN1	17q23.3	30176898
MAPK8	10q11.22	30176898
NLRP3	1q44	26869350
NSFL1C	20p13	26869350

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8. 相关疾病

疾病名称	疾病类型	参考文献
Cardiovascular Diseases	group	26869350
Prostatic Neoplasms, Castration-Resistant	disease	30176898

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