CAS号:471-66-9-α-乳香酸 - alpha-Boswellic acid-科华智慧

1. 主信息

英文名:	alpha-Boswellic acid
中文名:	α-乳香酸
CAS编号:	471-66-9
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)O)O)C)C)C2C1)C)C)C
来源：	乳香树
结构类型：	三萜类
其它名称或标识：	(3R,4R,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-3-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid alpha-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%	960	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 -4.6168 -2.1572 1.8907 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2185 1.9740 -0.4667 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1637 0.0655 -1.2790 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2822 0.9516 -0.0742 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8852 -0.4710 -0.3984 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4602 -0.5777 -0.6239 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2390 0.7476 0.5002 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1615 0.1711 0.5659 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1831 1.6834 0.9587 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0495 -0.1735 -0.4305 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5802 -0.1479 -0.4117 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6821 1.6330 0.6527 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2197 1.2524 -0.1605 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9516 2.1247 0.6532 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0351 -1.1819 -1.4709 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7094 -0.0330 0.6608 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8698 -2.0827 -0.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4515 2.0313 0.9310 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2338 1.8409 -1.3543 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4432 -1.0130 -1.2939 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9113 -0.0543 -2.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2322 0.0770 1.9069 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0450 -1.5495 0.6680 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1824 -1.2073 0.5339 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3807 -2.3229 -0.4701 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7019 1.1179 0.3036 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6955 -1.4332 0.2606 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3760 -0.1373 -0.2491 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1955 2.0554 -1.4849 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2789 0.6221 1.9398 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4511 0.6387 -0.4685 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8822 -2.5411 -0.7938 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3682 -1.9033 1.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7338 -1.0606 0.5150 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7738 -0.3061 1.4814 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8775 2.7322 1.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0652 1.2430 1.9525 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8947 -0.4483 -1.4236 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1879 2.1661 1.4631 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8732 2.1974 -0.2622 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4854 2.6947 1.4668 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8336 2.7399 -0.2412 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2737 -0.8245 -2.4762 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2498 -2.2562 -1.4557 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4037 -2.5484 0.3283 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4854 -2.6241 -1.4231 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8571 3.0484 1.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6107 1.5715 1.9132 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0408 2.8908 -1.1085 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5395 1.5242 -2.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1719 1.8502 -1.9019 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0536 -1.6383 -1.9426 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2411 -0.3733 -2.8117 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8910 -0.4305 -2.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9899 1.0315 -2.0574 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7209 -0.8889 1.9177 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2388 -0.1164 2.2821 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7682 0.7161 2.6638 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1310 -1.6977 0.6136 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0532 -0.8821 1.5718 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6418 -2.1588 0.4484 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8555 -2.0881 -1.4266 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5379 -3.3992 -0.3205 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7610 1.0837 1.3991 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2761 2.0035 0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3493 -0.0948 -1.3454 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4387 -0.1318 0.0234 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8421 1.5931 -2.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1913 2.1123 -1.9163 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5513 3.0805 -1.3318 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2306 1.7154 1.9408 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3376 0.3631 2.0673 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7471 0.2743 2.8326 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3941 -2.2814 -1.7393 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9445 -2.7102 -1.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4558 -3.4908 -0.4514 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4298 -2.1248 1.4071 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3024 -1.1386 2.3467 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8922 -2.8132 1.9479 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9177 -3.0818 1.8830 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6890 2.4288 -1.1973 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 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 19 1 0 0 0 0 5 6 1 0 0 0 0 5 15 1 0 0 0 0 5 34 1 0 0 0 0 6 8 1 0 0 0 0 6 17 1 0 0 0 0 6 21 1 0 0 0 0 7 10 1 0 0 0 0 7 14 1 0 0 0 0 7 22 1 0 0 0 0 8 12 1 0 0 0 0 8 16 1 0 0 0 0 8 35 1 0 0 0 0 9 12 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 11 1 0 0 0 0 10 20 2 0 0 0 0 11 13 1 0 0 0 0 11 24 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 18 1 0 0 0 0 13 26 1 0 0 0 0 13 29 1 0 0 0 0 14 18 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 20 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 30 1 0 0 0 0 16 31 1 0 0 0 0 17 25 1 0 0 0 0 17 45 1 0 0 0 0 17 46 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 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 23 25 1 0 0 0 0 23 59 1 0 0 0 0 24 27 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 26 28 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 27 28 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 29 68 1 0 0 0 0 29 69 1 0 0 0 0 29 70 1 0 0 0 0 30 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

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

4.2 InChl

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

4.3 InChlKey

BZXULBWGROURAF-IKNLXHIFSA-N

4.4 Canonical SMILES

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

4.5 lsomeric SMILES

C[C@@]12CC[C@@]3(C(=CC[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]1CC(CC2)(C)C)C

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 1.29721e-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 -9.72906e-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 -8.64805e-16 0 0
M  V30 14 C -4.21618 -0.486842 0 0
M  V30 15 C -5.05941 -1.51341e-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 -7.36317 0.617291 0 0
M  V30 25 O -5.90265 -0.225944 0 0
M  V30 26 O -6.74588 2.92105 0 0
M  V30 27 C -3.37294 1.94737 0 0
M  V30 28 C -3.37294 -1.94737 0 0
M  V30 29 C -0.843235 -0.486842 0 0
M  V30 30 C 0 -0 0 0
M  V30 31 C -3.37294 -0.973684 0 0
M  V30 32 C -0.843235 -2.43421 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 30
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 29
M  V30 8 1 5 6
M  V30 9 1 5 32
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 31
M  V30 15 2 9 10
M  V30 16 1 9 29
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 28
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 27
M  V30 29 1 18 19
M  V30 30 1 19 20
M  V30 31 1 20 21
M  V30 32 1 20 26
M  V30 33 1 21 22
M  V30 34 1 21 23
M  V30 35 2 23 24
M  V30 36 1 23 25
M  V30 37 1 29 30
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