CAS号:67416-61-9-3-乙酰基-11-酮基-β-乳香酸 - 3-Acetyl-11-keto-beta-boswellic acid(AKBA)-科华智慧

1. 主信息

英文名:	3-Acetyl-11-keto-beta-boswellic acid(AKBA)
中文名:	3-乙酰基-11-酮基-β-乳香酸
CAS编号:	67416-61-9
化学分子式：	C₃₂H₄₈O₅
化学分子量：	512.7 g/mol
SMILES：	CC1CCC2(CCC3(C(=CC(=O)C4C3(CCC5C4(CCC(C5(C)C(=O)O)OC(=O)C)C)C)C2C1C)C)C
来源：	乳香树
结构类型：	三萜类
其它名称或标识：	3-O-acetyl-11-keto-boswellic acid acetyl-11-keto-beta-boswellic acid acetyl-11-keto-boswellic acid acetyl-11-ketoboswellic acid AcKBA

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%	288	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 85 89 0 1 0 0 0 0 0999 V2000 4.5083 1.6417 1.0580 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0951 0.7013 -2.8480 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2635 -3.0582 0.2575 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4560 -1.7441 -1.1732 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9723 3.1107 0.0403 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3818 -1.1517 0.2549 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8318 -0.5285 0.6840 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9618 -0.2880 -0.7822 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4078 -0.0483 -0.5419 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6044 -0.6772 0.6032 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4330 -1.6026 1.4985 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0925 0.1497 -0.5729 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5579 0.0043 -0.5701 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7768 -1.0960 0.0641 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9078 -1.9034 1.2225 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6790 -1.5956 1.4467 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1687 -0.7299 0.6162 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6204 1.0590 -1.2295 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1879 -1.3366 1.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4062 0.3409 -1.7850 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5808 -2.4277 -0.6273 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5929 1.5143 0.0281 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7492 0.6102 0.0959 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6741 0.6860 1.6498 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2309 -1.3449 -1.8835 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8888 0.3532 -1.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1523 1.0475 -1.2393 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3103 -0.9089 0.1514 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1434 1.5988 0.0170 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7453 0.4087 0.7696 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5562 -2.3480 -0.8251 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7095 -0.9848 2.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7133 -1.8683 -0.2108 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9728 2.7172 -0.7036 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6833 2.8937 0.6362 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9881 2.8746 0.7281 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1193 3.9311 1.3406 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3857 0.8593 0.0759 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3560 0.1550 1.2832 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0266 -2.4888 1.9536 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4228 -0.8335 2.2739 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4205 0.1642 -1.6249 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3610 -2.1693 2.1823 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9707 -2.7916 0.5917 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3247 -1.6754 2.4831 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5433 -2.5946 1.0309 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2859 1.8681 -0.5677 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2913 1.3357 -2.2362 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6787 -2.2016 1.9383 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3946 -0.4891 2.1348 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0258 -3.2532 -0.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2112 -2.2519 -1.5020 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3566 -2.8336 -0.9992 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2828 1.5870 1.0737 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8384 0.5149 -0.0154 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0329 0.4691 2.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2759 1.5748 1.1505 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6273 0.9812 2.0938 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4657 -1.3326 -2.6643 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -1.1849 -2.4063 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2735 -2.3643 -1.4989 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4141 0.7118 -2.5653 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5108 0.3922 -2.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4830 2.0451 -1.5444 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7585 -1.7348 0.7188 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7434 -0.9644 -0.8568 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4900 1.5613 -1.0248 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8407 0.4639 0.7372 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4660 0.4442 1.8292 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0047 -3.2364 -0.3659 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0192 -2.2157 -1.8101 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5019 -2.5679 -1.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8010 -0.8746 2.0676 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2899 -0.2718 2.7605 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4968 -1.9885 2.4232 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8811 2.7100 -0.6417 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2596 2.7266 -1.7603 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2845 3.6658 -0.2575 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2712 3.0571 1.6376 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4450 3.7640 0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7751 2.8590 0.7222 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6031 -3.8116 -0.2706 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1261 3.8314 2.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1014 3.8461 0.9525 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5104 4.9184 1.0791 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 36 1 0 0 0 0 2 20 2 0 0 0 0 3 33 1 0 0 0 0 3 82 1 0 0 0 0 4 33 2 0 0 0 0 5 36 2 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 21 1 0 0 0 0 7 13 1 0 0 0 0 7 16 1 0 0 0 0 7 24 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 18 1 0 0 0 0 8 25 1 0 0 0 0 9 20 1 0 0 0 0 9 38 1 0 0 0 0 10 15 1 0 0 0 0 10 17 1 0 0 0 0 10 39 1 0 0 0 0 11 15 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 22 1 0 0 0 0 12 42 1 0 0 0 0 13 26 2 0 0 0 0 14 19 1 0 0 0 0 14 28 1 0 0 0 0 14 31 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 19 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 23 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 18 27 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 20 26 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 29 1 0 0 0 0 22 34 1 0 0 0 0 22 54 1 0 0 0 0 23 27 1 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 24 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 62 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 28 30 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 29 30 1 0 0 0 0 29 35 1 0 0 0 0 29 67 1 0 0 0 0 30 68 1 0 0 0 0 30 69 1 0 0 0 0 31 70 1 0 0 0 0 31 71 1 0 0 0 0 31 72 1 0 0 0 0 32 73 1 0 0 0 0 32 74 1 0 0 0 0 32 75 1 0 0 0 0 34 76 1 0 0 0 0 34 77 1 0 0 0 0 34 78 1 0 0 0 0 35 79 1 0 0 0 0 35 80 1 0 0 0 0 35 81 1 0 0 0 0 36 37 1 0 0 0 0 37 83 1 0 0 0 0 37 84 1 0 0 0 0 37 85 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-acetyloxy-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylic acid

4.2 InChl

InChI=1S/C32H48O5/c1-18-9-12-28(4)15-16-30(6)21(25(28)19(18)2)17-22(34)26-29(5)13-11-24(37-20(3)33)32(8,27(35)36)23(29)10-14-31(26,30)7/h17-19,23-26H,9-16H2,1-8H3,(H,35,36)/t18-,19+,23-,24-,25+,26-,28-,29+,30-,31-,32-/m1/s1

4.3 InChlKey

HMMGKOVEOFBCAU-BCDBGHSCSA-N

4.4 Canonical SMILES

CC1CCC2(CCC3(C(=CC(=O)C4C3(CCC5C4(CCC(C5(C)C(=O)O)OC(=O)C)C)C)C2C1C)C)C

4.5 lsomeric SMILES

C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC(=O)[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@H]([C@]5(C)C(=O)O)OC(=O)C)C)C)[C@@H]2[C@H]1C)C)C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 41 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 1.69081 -6.50273e-16 0 0
M  V30 2 C 0.845406 -0.488095 0 0
M  V30 3 C 0.845406 -1.46429 0 0
M  V30 4 C -6.50273e-16 -1.95238 0 0
M  V30 5 C -0.845406 -1.46429 0 0
M  V30 6 C -1.69081 -1.95238 0 0
M  V30 7 C -2.53622 -1.46429 0 0
M  V30 8 C -2.53622 -0.488095 0 0
M  V30 9 C -1.69081 -2.16758e-16 0 0
M  V30 10 C -1.69081 0.97619 0 0
M  V30 11 C -2.53622 1.46429 0 0
M  V30 12 O -2.53622 2.44048 0 0
M  V30 13 C -3.38162 0.97619 0 0
M  V30 14 C -3.38162 2.16758e-16 0 0
M  V30 15 C -4.22703 -0.488095 0 0
M  V30 16 C -5.07243 4.33516e-16 0 0
M  V30 17 C -5.07243 0.97619 0 0
M  V30 18 C -4.22703 1.46429 0 0
M  V30 19 C -4.22703 2.44048 0 0
M  V30 20 C -5.07243 2.92857 0 0
M  V30 21 C -5.91784 2.44048 0 0
M  V30 22 C -5.91784 1.46429 0 0
M  V30 23 C -6.89403 1.46429 0 0
M  V30 24 C -6.40594 0.61888 0 0
M  V30 25 O -7.38213 0.61888 0 0
M  V30 26 O -5.91784 -0.226526 0 0
M  V30 27 O -6.76325 2.92857 0 0
M  V30 28 C -6.76325 3.90476 0 0
M  V30 29 O -5.91784 4.39286 0 0
M  V30 30 C -7.60865 4.39286 0 0
M  V30 31 C -3.38162 1.95238 0 0
M  V30 32 C -3.38162 -1.95238 0 0
M  V30 33 C -0.845406 -0.488095 0 0
M  V30 34 C 0 -0 0 0
M  V30 35 C -1.73406e-15 0.97619 0 0
M  V30 36 C -3.38162 -0.97619 0 0
M  V30 37 C -0.845406 -2.44048 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 34
M  V30 3 1 2 3
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 1 5 33
M  V30 7 1 5 6
M  V30 8 1 5 37
M  V30 9 1 6 7
M  V30 10 1 7 8
M  V30 11 1 8 14
M  V30 12 1 8 9
M  V30 13 1 8 36
M  V30 14 2 9 10
M  V30 15 1 9 33
M  V30 16 1 10 11
M  V30 17 2 11 12
M  V30 18 1 11 13
M  V30 19 1 13 18
M  V30 20 1 13 14
M  V30 21 1 14 15
M  V30 22 1 14 32
M  V30 23 1 15 16
M  V30 24 1 16 17
M  V30 25 1 17 22
M  V30 26 1 17 18
M  V30 27 1 18 19
M  V30 28 1 18 31
M  V30 29 1 19 20
M  V30 30 1 20 21
M  V30 31 1 21 22
M  V30 32 1 21 27
M  V30 33 1 22 23
M  V30 34 1 22 24
M  V30 35 2 24 25
M  V30 36 1 24 26
M  V30 37 1 27 28
M  V30 38 2 28 29
M  V30 39 1 28 30
M  V30 40 1 33 34
M  V30 41 1 34 35
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

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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