CAS号:989-30-0-3-表熊果酸 - 3-Epiursolic acid-科华智慧

1. 主信息

英文名:	3-Epiursolic acid
中文名:	3-表熊果酸
CAS编号:	989-30-0
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：	合成化合物
结构类型：	-
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)	环境要求	货期	说明
科华智慧	5mg	HPLC≥98%	2400	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 7.0604 -1.2891 -0.0715 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1750 3.0756 0.5364 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9791 1.8376 2.0308 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6459 0.8312 -0.2262 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3729 -0.3596 0.5052 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9487 -0.2543 0.7402 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8368 0.3125 -0.7040 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6201 0.2223 -0.5914 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5001 1.3036 -1.4333 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5753 -0.3629 0.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9775 1.5226 -1.1122 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1999 0.2364 -0.6015 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1094 -0.4900 0.4643 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5761 -0.7793 1.7579 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6620 1.5054 -1.2803 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4809 -1.6911 1.0823 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7644 0.8059 -0.0480 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1715 1.2635 -1.3826 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4858 2.0516 0.7331 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9075 -0.8184 1.5554 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7734 -0.8482 0.3615 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3219 0.6645 1.9306 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8457 -2.0487 0.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6528 -1.7653 -0.2699 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7323 -0.7487 -1.8389 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2957 0.7133 -0.0885 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2065 -1.8064 -0.2277 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6671 -0.0410 -2.0586 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8066 1.6020 -0.2087 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7926 -0.5211 -0.8263 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5786 1.9385 0.9707 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0464 -3.0531 0.3096 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7973 -3.0093 -0.9725 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2872 -1.2048 -0.1907 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3416 -0.5493 -1.3287 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0871 2.2278 -1.8552 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4768 0.5676 -2.2405 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4690 1.8425 -2.0379 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0959 2.3476 -0.4037 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4327 -0.6118 1.5111 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7557 -0.0976 2.5938 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9009 -1.7735 2.0849 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2841 1.7735 -2.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5386 2.4048 -0.6736 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7807 -2.4620 0.7364 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5247 -1.8166 2.1724 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6453 2.1879 -1.7371 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3686 0.5205 -2.1634 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2868 1.8970 1.4903 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3997 2.2930 1.2683 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2302 2.9657 0.1867 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4664 -1.2615 2.3772 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9361 -0.4242 1.3569 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2577 1.7256 1.6911 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7036 0.4802 2.8116 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3458 0.5020 2.2737 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3144 -2.8312 1.0979 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7087 -2.5085 -0.4996 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3714 -1.7277 -1.3253 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2393 -1.6697 -1.5148 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7106 -1.0413 -2.2224 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2051 -0.3707 -2.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7415 1.5913 -0.5744 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7074 0.6872 0.9310 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5275 -1.8762 0.8206 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7562 0.0315 -2.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3694 -1.0427 -2.3877 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2399 0.6791 -2.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4810 1.9265 0.7828 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9018 1.5510 -0.1883 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5393 2.3890 -0.9218 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8878 -0.5483 -0.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5400 -0.4493 -1.8913 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9557 -3.0570 0.2276 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3145 -3.1761 1.3641 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3866 -3.9391 -0.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3822 -1.9405 0.5748 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5645 -3.9495 -0.4643 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8897 -2.9394 -1.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4174 -3.0671 -1.9980 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0670 3.8124 1.1749 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,10R,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-XHINXETDSA-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
凌霄花	flower of Common Trumpetcreeper	Flos Campsis

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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