CAS号:28282-25-9-- - beta-Elemonic acid-科华智慧

1. 主信息

英文名:	beta-Elemonic acid
中文名:	-
CAS编号:	28282-25-9
化学分子式：	C₃₀H₄₆O₃
化学分子量：	454.7 g/mol
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
来源：	-
结构类型：	-
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)	环境要求	货期	说明
科华智慧	20mg	HPLC≥98%	512	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 79 82 0 1 0 0 0 0 0999 V2000 -6.0058 2.1196 -1.6575 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2842 -2.7741 0.9624 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5323 -2.5866 -1.2850 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5654 -0.4794 -0.5454 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2599 -1.4807 0.3344 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8440 -1.2773 -0.9281 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6585 -0.9310 0.5954 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2025 0.9781 1.2032 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0881 -2.7753 -0.4777 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8403 0.4035 0.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7122 0.8264 0.2391 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4000 -2.7619 -0.8795 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4127 0.0327 0.8379 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6740 1.3946 0.6259 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7578 -1.9499 0.7632 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0973 -1.4143 1.2648 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1141 -0.1308 -1.9148 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3170 -1.7546 1.7589 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1039 -0.9942 -0.1151 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0135 0.1558 -0.6176 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5089 2.4034 0.6726 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1151 1.1134 2.7531 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8087 2.4390 -0.8105 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0497 1.6259 -1.0579 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8216 0.2936 -0.5593 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4713 -0.3692 -0.6069 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2670 -0.6052 -1.7212 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0460 -2.1820 -0.2371 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7109 0.8949 0.5325 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3643 2.1638 0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6802 2.4456 0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6926 1.4370 0.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2707 3.7391 -0.4669 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1094 -1.0711 -1.9758 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7252 -2.7861 -1.3690 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3325 -3.6776 0.0942 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3033 0.6952 1.1508 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2244 1.5952 -0.3481 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9457 -3.3631 -0.1469 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5317 -3.2470 -1.8532 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2355 0.3574 1.4952 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9393 2.1217 -0.1507 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5595 1.9618 1.5568 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9076 -2.4579 -0.1949 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4347 -2.7321 1.4609 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0901 -1.4585 2.3619 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8951 -2.1036 0.9692 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2585 -1.0101 -2.5504 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5189 0.5662 -2.4788 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0864 0.3522 -1.8112 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3211 -0.8607 2.3919 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2849 -2.5063 2.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3342 -2.1504 1.7450 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8487 -0.8931 0.9439 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3822 2.8014 1.2098 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6916 3.0987 0.8969 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3860 1.8772 3.0486 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8125 0.1787 3.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0800 1.4098 3.1809 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9893 2.0514 -1.4211 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9973 3.4717 -1.1238 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4448 0.0785 -1.4387 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1109 1.0505 -0.8967 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5248 -1.4268 -0.3317 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9397 -0.2718 -1.5939 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0908 0.1965 0.0988 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3779 -1.6883 -1.6156 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2047 -0.3614 -1.7431 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6627 -0.3461 -2.7116 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0982 1.1361 1.4095 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4349 0.1410 0.8510 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8848 -3.5448 0.8762 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6748 2.9372 -0.2758 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9802 0.7738 -0.3299 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5986 1.9418 0.8469 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3411 0.8374 1.3357 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8180 4.2376 0.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4961 4.4276 -0.8206 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9590 3.5550 -1.2980 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

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4. 国际命名与标识

4.1 IUPAC Name

(2S)-6-methyl-2-[(5S,10S,13S,14S,17R)-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-DXXDIINSSA-N

4.4 Canonical 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

4.5 lsomeric SMILES

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

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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