CAS号:631-69-6-β-乳香酸 - Beta-Boswellic acid-科华智慧

1. 主信息

英文名:	Beta-Boswellic acid
中文名:	β-乳香酸
CAS编号:	631-69-6
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)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：	beta-boswellic acid 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%	768	点击购买	2-8℃	现货	-
科华智慧	20mg	HPLC≥98%	1920	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 4.5431 2.3481 1.5992 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1433 -2.0760 -0.0874 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1237 -0.3283 -1.1738 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2087 -0.9717 0.0218 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8308 0.3773 -0.5123 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3230 -0.6680 0.5272 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4117 0.4417 -0.7122 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0807 -0.1188 0.5937 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0828 -1.5375 1.1751 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1028 0.1402 -0.5309 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6407 0.1887 -0.4998 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2913 -1.1913 -0.1474 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5871 -1.5471 0.8935 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0646 -2.0046 0.8292 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0142 0.8960 -1.7123 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6277 0.0890 0.6901 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8314 1.9390 -0.8578 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5684 -1.8560 1.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1784 -2.0510 -1.1033 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4683 0.7980 -1.5228 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2745 1.3332 0.3540 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3277 0.1651 1.8427 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8908 -0.2890 -1.9918 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9778 1.5848 0.4692 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3423 2.1814 -0.7861 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7897 -1.0360 0.2425 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7909 1.4865 0.0153 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4406 0.1643 -0.4313 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2121 -2.1152 -1.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1629 -0.3489 2.0731 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3881 -0.7596 -0.2985 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5709 2.6871 0.1784 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5599 2.0787 1.2046 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6562 1.1101 0.2865 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6772 0.4962 1.4154 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7632 -2.5543 1.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9538 -0.9431 2.0838 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9509 0.4135 -1.5337 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0739 -1.9528 1.7854 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7888 -2.2459 0.0791 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6302 -2.4783 1.7185 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9371 -2.7279 0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2534 0.3535 -2.6309 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2549 1.9494 -1.8922 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3532 2.5337 -0.0684 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4676 2.3449 -1.8095 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9952 -2.8512 1.2298 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7458 -1.2861 1.9669 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1231 -2.1425 -1.6317 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0163 -3.0500 -0.6979 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5865 -1.8505 -1.8592 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0557 1.3317 -2.2672 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1956 1.0638 1.4132 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7627 1.0967 1.7586 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3339 0.4499 2.1543 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9231 -0.4019 2.6867 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8853 0.0238 -2.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9495 -1.3708 -1.8747 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2494 -0.0811 -2.8510 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0659 1.7154 0.4109 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8339 1.8023 -1.6863 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5052 3.2669 -0.7944 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8967 -0.9180 1.3287 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3472 -1.9462 -0.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9030 2.1918 -0.8195 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3461 0.0639 -1.5198 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5171 0.1698 -0.2238 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1922 -2.2108 -1.7737 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5737 -3.1228 -1.1545 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8278 -1.7278 -2.2085 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2185 -0.0711 2.1853 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6078 0.1325 2.8862 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1125 -1.4284 2.2466 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5337 2.6481 0.5241 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5734 3.0012 -0.8707 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0639 3.4710 0.7611 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6147 2.2263 0.9485 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5149 1.4181 2.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1580 3.0529 1.4974 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8249 3.2681 1.4594 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6257 -2.6450 -0.7242 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 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 6 1 0 0 0 0 4 9 1 0 0 0 0 4 19 1 0 0 0 0 5 7 1 0 0 0 0 5 15 1 0 0 0 0 5 34 1 0 0 0 0 6 10 1 0 0 0 0 6 14 1 0 0 0 0 6 22 1 0 0 0 0 7 8 1 0 0 0 0 7 17 1 0 0 0 0 7 23 1 0 0 0 0 8 13 1 0 0 0 0 8 16 1 0 0 0 0 8 35 1 0 0 0 0 9 13 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 12 1 0 0 0 0 11 21 1 0 0 0 0 11 38 1 0 0 0 0 12 18 1 0 0 0 0 12 26 1 0 0 0 0 12 29 1 0 0 0 0 13 39 1 0 0 0 0 13 40 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 24 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 27 1 0 0 0 0 21 32 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 23 59 1 0 0 0 0 24 25 1 0 0 0 0 24 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 26 28 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 27 28 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 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,11R,12S,12aR,14aR,14bR)-3-hydroxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-4-carboxylic acid

4.2 InChl

InChI=1S/C30H48O3/c1-18-10-13-26(3)16-17-28(5)20(24(26)19(18)2)8-9-21-27(4)14-12-23(31)30(7,25(32)33)22(27)11-15-29(21,28)6/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21-,22-,23-,24+,26-,27-,28-,29-,30-/m1/s1

4.3 InChlKey

NBGQZFQREPIKMG-PONOSELZSA-N

4.4 Canonical SMILES

CC1CCC2(CCC3(C(=CCC4C3(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[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 33 37 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 0.843235 1.46053 0 0
M  V30 2 C 0.843235 0.486842 0 0
M  V30 3 C 1.68647 -3.51327e-16 0 0
M  V30 4 C 1.68647 -0.973684 0 0
M  V30 5 C 0.843235 -1.46053 0 0
M  V30 6 C 0.843235 -2.43421 0 0
M  V30 7 C -8.09195e-16 -2.92105 0 0
M  V30 8 C -0.843235 -2.43421 0 0
M  V30 9 C -0.843235 -1.46053 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 -2.52971 -2.43421 0 0
M  V30 13 C -1.68647 -2.92105 0 0
M  V30 14 C -1.68647 -3.89474 0 0
M  V30 15 C -2.52971 -4.38158 0 0
M  V30 16 C -3.37294 -3.89474 0 0
M  V30 17 C -3.37294 -2.92105 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 -5.05941 -3.89474 0 0
M  V30 21 C -4.21618 -4.38158 0 0
M  V30 22 C -4.70302 -5.22481 0 0
M  V30 23 C -3.72933 -5.22481 0 0
M  V30 24 O -4.21618 -6.06805 0 0
M  V30 25 O -2.75565 -5.22481 0 0
M  V30 26 O -5.90265 -4.38158 0 0
M  V30 27 C -3.37294 -1.94737 0 0
M  V30 28 C -1.72753e-15 -3.89474 0 0
M  V30 29 C 1.62671e-16 -0.973684 0 0
M  V30 30 C 0 -0 0 0
M  V30 31 C -0.843235 0.486842 0 0
M  V30 32 C -0.843235 -3.40789 0 0
M  V30 33 C 1.68647 -1.94737 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 3 4
M  V30 5 1 4 5
M  V30 6 1 5 29
M  V30 7 1 5 6
M  V30 8 1 5 33
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 32
M  V30 14 2 9 10
M  V30 15 1 9 29
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 28
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 27
M  V30 28 1 18 19
M  V30 29 1 19 20
M  V30 30 1 20 21
M  V30 31 1 20 26
M  V30 32 1 21 22
M  V30 33 1 21 23
M  V30 34 2 23 24
M  V30 35 1 23 25
M  V30 36 1 29 30
M  V30 37 1 30 31
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