CAS号:17019-92-0-11-酮基乳香酸 - 11-KETO-beta-BOSWELLIC ACID-科华智慧

1. 主信息

英文名:	11-KETO-beta-BOSWELLIC ACID
中文名:	11-酮基乳香酸
CAS编号:	17019-92-0
化学分子式：	C₃₀H₄₆O₄
化学分子量：	470.7 g/mol
SMILES：	CC1CCC2(CCC3(C(=CC(=O)C4C3(CCC5C4(CCC(C5(C)C(=O)O)O)C)C)C2C1C)C)C
来源：	乳香树
结构类型：	三萜类
其它名称或标识：	11-keto-beta-boswellic acid 11-keto-boswellic 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	5mg	HPLC≥98%	576	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 80 84 0 1 0 0 0 0 0999 V2000 4.6549 -1.8974 -2.0601 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4693 -2.0023 2.1928 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0023 2.1725 0.4106 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0540 0.3045 1.1855 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1599 0.9045 0.0148 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3637 0.6414 -0.5186 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4009 -0.5246 0.5146 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8247 -0.4922 0.3030 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0581 0.2779 -0.6719 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9985 1.6933 -1.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6645 -0.2087 0.5464 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1241 -0.2363 0.4991 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2042 1.2493 0.4518 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5042 1.7126 -0.7564 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0894 1.9982 -0.7846 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6166 0.1653 -0.7645 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8989 -2.0033 0.3978 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6188 1.9290 -0.8072 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0055 -1.2239 1.3683 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1361 1.7781 1.3118 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3399 -1.1937 -0.4770 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3751 -0.1401 -1.8682 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0394 -1.3258 -0.8059 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8192 0.0162 1.9056 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4802 -1.0410 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7505 1.2716 0.4002 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4206 -2.1590 0.3135 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8885 -1.1111 -0.3987 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.3556 0.3294 -0.6263 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8144 2.0536 1.7198 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1557 0.8694 -2.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3127 0.8533 0.3838 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8567 -2.6402 -0.2746 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5950 -2.0208 -1.4112 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6794 -1.0999 -0.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6961 -0.2128 -1.5909 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6415 2.7283 -1.0994 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8787 1.2706 -2.0284 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9705 -0.5756 1.5395 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9670 2.2643 -1.5804 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6878 2.2932 0.1492 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7490 2.4167 -1.7411 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8243 2.7527 -0.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4585 -2.4680 -0.4944 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5572 -2.5991 1.2499 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0096 2.9514 -0.8934 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9409 1.4127 -1.7176 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2158 2.7952 1.1183 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4933 1.3600 2.1007 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1235 1.9160 1.7456 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0622 -0.9078 -1.4948 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7295 0.3079 -2.6254 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0785 -1.1875 -1.7532 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3660 -0.1476 -2.3275 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1318 -1.4134 -0.7501 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0755 -0.2036 2.6760 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7492 -0.4255 2.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9779 1.0949 1.9174 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0276 -1.6412 2.0861 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1058 2.2911 0.2022 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1532 0.9967 1.3848 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8820 -1.9196 1.2754 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6364 -3.2207 0.1368 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2070 -1.4242 0.6051 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4487 0.3828 -0.5465 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1042 0.6581 -1.6416 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1602 3.0911 1.6451 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2702 1.6170 2.6164 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7378 2.0792 1.8976 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2249 0.6614 -2.1641 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6377 0.5213 -2.9315 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0596 1.9595 -2.0059 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7738 -2.7266 -0.3991 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1213 -3.0085 0.7221 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2909 -3.3183 -1.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2262 -1.8458 -2.4274 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4524 -3.0779 -1.1688 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6758 -1.8412 -1.4088 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9793 -2.8139 -2.0779 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4421 2.6373 1.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 79 1 0 0 0 0 2 19 2 0 0 0 0 3 32 1 0 0 0 0 3 80 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 20 1 0 0 0 0 6 12 1 0 0 0 0 6 15 1 0 0 0 0 6 22 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 17 1 0 0 0 0 7 24 1 0 0 0 0 8 19 1 0 0 0 0 8 35 1 0 0 0 0 9 14 1 0 0 0 0 9 16 1 0 0 0 0 9 36 1 0 0 0 0 10 14 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 21 1 0 0 0 0 11 39 1 0 0 0 0 12 25 2 0 0 0 0 13 18 1 0 0 0 0 13 26 1 0 0 0 0 13 30 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 18 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 23 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 17 27 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 25 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 28 1 0 0 0 0 21 33 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 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 26 29 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 28 29 1 0 0 0 0 28 34 1 0 0 0 0 28 64 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 30 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 33 73 1 0 0 0 0 33 74 1 0 0 0 0 33 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

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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-hydroxy-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/C30H46O4/c1-17-8-11-26(3)14-15-28(5)19(23(26)18(17)2)16-20(31)24-27(4)12-10-22(32)30(7,25(33)34)21(27)9-13-29(24,28)6/h16-18,21-24,32H,8-15H2,1-7H3,(H,33,34)/t17-,18+,21-,22-,23+,24-,26-,27+,28-,29-,30-/m1/s1

4.3 InChlKey

YIMHGPSYDOGBPI-YZCVQEKWSA-N

4.4 Canonical SMILES

CC1CCC2(CCC3(C(=CC(=O)C4C3(CCC5C4(CCC(C5(C)C(=O)O)O)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)O)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 34 38 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 1.68764 4.32702e-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 1.40628e-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 -1.08176e-15 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 O -2.53146 2.4359 0 0
M  V30 13 C -3.37528 0.974359 0 0
M  V30 14 C -3.37528 -8.65405e-16 0 0
M  V30 15 C -4.2191 -0.487179 0 0
M  V30 16 C -5.06292 -1.29811e-15 0 0
M  V30 17 C -5.06292 0.974359 0 0
M  V30 18 C -4.2191 1.46154 0 0
M  V30 19 C -4.2191 2.4359 0 0
M  V30 20 C -5.06292 2.92308 0 0
M  V30 21 C -5.90674 2.4359 0 0
M  V30 22 C -5.90674 1.46154 0 0
M  V30 23 C -6.8811 1.46154 0 0
M  V30 24 C -6.39392 0.617719 0 0
M  V30 25 O -7.36828 0.617719 0 0
M  V30 26 O -5.90674 -0.226101 0 0
M  V30 27 O -6.75056 2.92308 0 0
M  V30 28 C -3.37528 1.94872 0 0
M  V30 29 C -3.37528 -1.94872 0 0
M  V30 30 C -0.84382 -0.487179 0 0
M  V30 31 C 0 -0 0 0
M  V30 32 C -1.62263e-15 0.974359 0 0
M  V30 33 C -3.37528 -0.974359 0 0
M  V30 34 C -0.84382 -2.4359 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 31
M  V30 3 1 2 3
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 1 5 30
M  V30 7 1 5 6
M  V30 8 1 5 34
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 33
M  V30 14 2 9 10
M  V30 15 1 9 30
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 29
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 28
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 30 31
M  V30 38 1 31 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

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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