CAS号:28282-25-9-β-榄香酮酸 - beta-Elemonicacid-科华智慧

1. 主信息

英文名:	beta-Elemonicacid
中文名:	β-榄香酮酸
CAS编号:	28282-25-9
化学分子式：	C₃₀H₄₆O₃
化学分子量：	454.7 g/mol
SMILES：	CC(=CCCC(C1CCC2(C1(CCC3=C2CCC4C3(CCC(=O)C4(C)C)C)C)C)C(=O)O)C
来源：	乳香树
结构类型：	三萜类
其它名称或标识：	beta-elemonic 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	20mg	HPLC≥98%	512	点击购买	2-8℃	现货	-

回顶

3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 79 82 0 1 0 0 0 0 0999 V2000 -6.8413 1.4972 -1.7399 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0809 2.6124 -0.7312 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6485 1.8317 1.3222 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7903 -0.0574 0.1077 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0253 -1.3231 0.5424 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2430 -0.5823 0.1962 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5189 -1.0529 0.4171 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5407 0.4700 0.6667 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6363 -2.3974 -0.3436 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0127 0.1852 0.6843 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4328 1.0874 1.0579 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1356 -2.0214 -0.3658 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2459 -0.5693 -0.2829 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0872 1.3583 1.0402 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3849 -2.2357 0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8908 -1.9984 0.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4955 0.4067 -1.3562 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1773 -1.7662 2.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3191 0.2434 -0.4989 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7693 -0.3535 -0.5859 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8619 1.8806 0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9812 0.3894 2.1472 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3520 2.1574 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0308 1.1314 -0.8858 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7076 -0.4219 -0.4479 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7309 -0.7945 0.5271 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1489 -1.1571 -1.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3804 1.6196 0.1467 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7793 0.3629 -1.2097 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1063 -0.3414 -1.1565 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1049 -0.1502 -0.2737 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4124 -0.8903 -0.2753 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9725 0.8794 0.8167 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5287 -0.6541 1.2545 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2351 -2.3797 -1.3638 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4921 -3.4158 0.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9373 2.0207 0.7915 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7529 0.8642 2.0821 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7167 -2.7146 0.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5079 -2.1027 -1.3931 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7565 -0.4287 -1.2629 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2495 2.1504 0.2989 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3717 1.7749 2.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1545 -2.5188 -0.9769 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1316 -3.0984 0.6848 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3885 -2.7500 -0.4633 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2273 -2.1872 1.1821 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9519 1.3790 -1.5654 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8743 -0.2967 -2.1048 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5725 0.5234 -1.5608 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2230 -1.9560 2.2832 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2067 -1.0296 2.7406 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -2.7029 2.2262 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0731 0.3701 -1.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3973 1.9973 -0.8779 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4336 2.6593 0.7541 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7539 -0.5824 2.5978 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4633 1.1425 2.7537 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0431 0.5774 2.2917 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4925 3.1443 -0.4698 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8511 2.1791 0.9593 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0171 -0.5364 0.5997 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6573 -1.4327 -0.8693 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6890 -0.1536 1.4077 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7708 -0.7424 0.1802 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5490 -1.8269 0.8405 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5165 -0.8761 -2.7081 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0572 -2.2367 -1.7068 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1872 -0.9696 -2.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8621 1.3905 -0.8433 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4864 0.4534 -2.2634 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1112 3.4963 -0.3069 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2482 -1.1031 -1.9218 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2467 -0.1904 -0.3868 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4669 -1.6101 -1.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5402 -1.4427 0.6611 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2737 0.4443 1.7765 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9589 1.2591 0.9614 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6294 1.7305 0.6094 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 2 0 0 0 0 2 28 1 0 0 0 0 2 72 1 0 0 0 0 3 28 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 4 17 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 18 1 0 0 0 0 6 12 1 0 0 0 0 6 19 1 0 0 0 0 6 34 1 0 0 0 0 7 10 2 0 0 0 0 7 15 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 12 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 14 1 0 0 0 0 11 14 1 0 0 0 0 11 37 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 16 1 0 0 0 0 13 20 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 16 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 25 1 0 0 0 0 19 28 1 0 0 0 0 19 54 1 0 0 0 0 20 24 1 0 0 0 0 20 26 1 0 0 0 0 20 27 1 0 0 0 0 21 23 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 23 24 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 25 29 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 26 66 1 0 0 0 0 27 67 1 0 0 0 0 27 68 1 0 0 0 0 27 69 1 0 0 0 0 29 30 1 0 0 0 0 29 70 1 0 0 0 0 29 71 1 0 0 0 0 30 31 2 0 0 0 0 30 73 1 0 0 0 0 31 32 1 0 0 0 0 31 33 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

回顶

4. 国际命名与标识

4.1 IUPAC Name

(2S)-6-methyl-2-[(5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-5-enoic acid

4.2 InChl

InChI=1S/C30H46O3/c1-19(2)9-8-10-20(26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h9,20-21,24H,8,10-18H2,1-7H3,(H,32,33)/t20-,21-,24-,28+,29-,30+/m0/s1

4.3 InChlKey

XLPAINGDLCDYQV-SDTWUMECSA-N

4.4 Canonical SMILES

CC(=CCCC(C1CCC2(C1(CCC3=C2CCC4C3(CCC(=O)C4(C)C)C)C)C)C(=O)O)C

4.5 lsomeric SMILES

CC(=CCC[C@@H]([C@@H]1CC[C@]2([C@]1(CCC3=C2CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)C(=O)O)C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 36 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 3.74103 6.92835 0 0
M  V30 2 C 2.76534 6.92836 0 0
M  V30 3 C 2.27748 6.0834 0 0
M  V30 4 C 2.76531 5.23842 0 0
M  V30 5 C 3.741 5.2384 0 0
M  V30 6 C 4.22883 4.39342 0 0
M  V30 7 C 4.22881 3.41773 0 0
M  V30 8 C 5.07349 2.92937 0 0
M  V30 9 C 5.07347 1.95328 0 0
M  V30 10 C 3.38292 1.95331 0 0
M  V30 11 C 3.38293 2.9294 0 0
M  V30 12 C 2.53707 3.41776 0 0
M  V30 13 C 1.6912 2.92943 0 0
M  V30 14 C 1.69118 1.95334 0 0
M  V30 15 C 2.53704 1.46498 0 0
M  V30 16 C 2.53702 0.488298 0 0
M  V30 17 C 1.69114 -2.97652e-05 0 0
M  V30 18 C 0.845285 0.488328 0 0
M  V30 19 C 0.845302 1.46501 0 0
M  V30 20 C 3.43805e-05 1.95337 0 0
M  V30 21 C -0.845251 1.46504 0 0
M  V30 22 C -0.845268 0.488357 0 0
M  V30 23 O -1.7113 -0.0116274 0 0
M  V30 24 C 0 0 0 0
M  V30 25 C -1.76006e-05 -1 0 0
M  V30 26 C -0.865891 -0.500232 0 0
M  V30 27 C 0.84532 2.46501 0 0
M  V30 28 C 3.38295 3.9294 0 0
M  V30 29 C 3.3829 0.95331 0 0
M  V30 30 C 5.20452 4.3934 0 0
M  V30 31 O 5.69235 3.54842 0 0
M  V30 32 O 5.69238 5.23837 0 0
M  V30 33 C 2.27751 7.77334 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 33
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 1 5 6
M  V30 7 1 6 7
M  V30 8 1 6 30
M  V30 9 1 7 11
M  V30 10 1 7 8
M  V30 11 1 8 9
M  V30 12 1 9 10
M  V30 13 1 10 15
M  V30 14 1 10 11
M  V30 15 1 10 29
M  V30 16 1 11 12
M  V30 17 1 11 28
M  V30 18 1 12 13
M  V30 19 1 13 14
M  V30 20 1 14 19
M  V30 21 2 14 15
M  V30 22 1 15 16
M  V30 23 1 16 17
M  V30 24 1 17 18
M  V30 25 1 18 24
M  V30 26 1 18 19
M  V30 27 1 19 20
M  V30 28 1 19 27
M  V30 29 1 20 21
M  V30 30 1 21 22
M  V30 31 2 22 23
M  V30 32 1 22 24
M  V30 33 1 24 25
M  V30 34 1 24 26
M  V30 35 2 30 31
M  V30 36 1 30 32
M  V30 END BOND
M  V30 END CTAB
M  END

回顶

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

回顶

6. 相关药材

中文名称

英文名称

拉丁文名称

回顶

7. 相关靶点

基因靶点

靶点位置

参考文献

回顶

8. 相关疾病

疾病名称

疾病类型