CAS号:100665-40-5-灵芝烯酸A - (E)-6-[(7S,10S,13R,14R,15S,17R)-7,15-dihydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxohept-5-enoic acid-科华智慧

1. 主信息

英文名:	(E)-6-[(7S,10S,13R,14R,15S,17R)-7,15-dihydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxohept-5-enoic acid
中文名:	灵芝烯酸A
CAS编号:	100665-40-5
化学分子式：	C₃₀H₄₂O₇
化学分子量：	514.6 g/mol
SMILES：	CC(CC(=O)C=C(C)C1CC(C2(C1(CC(=O)C3=C2C(CC4C3(CCC(=O)C4(C)C)C)O)C)C)O)C(=O)O
来源：	赤芝
结构类型：	三萜类
其它名称或标识：	ganoderenic acid A

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%	1200	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 79 82 0 1 0 0 0 0 0999 V2000 -0.1535 -3.2770 1.2826 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7415 -2.7432 -1.0191 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0403 2.8793 0.5414 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6540 1.3550 -0.9102 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0135 1.9317 -1.4961 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5533 0.8098 -0.1922 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9793 -1.3664 0.0973 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4299 -0.8848 0.9731 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4974 0.3021 0.5508 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8015 -0.7151 0.3032 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8511 0.7365 -0.2330 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8390 -0.0791 1.2334 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5062 -2.0733 0.6207 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6567 -0.6137 -0.1659 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3794 0.5149 0.2158 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9184 -1.6117 1.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1118 1.6075 1.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5353 -1.9771 -0.1149 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8688 -1.7443 -0.8218 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1443 -0.5305 -0.6595 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7504 -0.9542 2.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5566 1.7469 0.5898 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7041 0.4115 -0.9973 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5893 1.7502 0.7047 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7904 1.3287 -1.6611 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0649 0.6401 0.7685 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0907 1.5382 0.8810 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7051 0.8507 -0.3101 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0038 -1.5593 0.1071 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3351 -0.8034 -2.1637 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3989 1.8718 1.5689 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8592 0.2683 -0.2507 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0780 1.0029 -0.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3805 0.5717 -0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4353 0.1219 -1.0611 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.9389 -1.0557 -1.9015 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7157 -0.2508 -0.3322 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7564 0.0975 2.3145 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5270 -2.2806 -0.4536 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7047 -0.8717 0.9058 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2126 -2.0824 1.9950 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6407 -1.9691 0.3103 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4435 2.4614 0.6351 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0860 1.6958 2.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7100 -2.5848 0.7810 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6966 -1.5433 -1.8863 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4358 -2.6833 -0.7946 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4035 -1.8072 2.7266 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1422 -1.0784 3.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2744 -0.0638 2.8662 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2244 -0.4513 -1.4227 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2896 1.3027 -1.2523 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2408 0.5043 -1.5412 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4482 2.7719 0.3286 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1463 1.7343 1.7096 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7710 1.6613 -2.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1446 2.2132 -1.7074 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3910 0.6127 -2.3864 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5892 2.5000 1.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2918 0.9237 1.7658 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6944 -3.5790 0.9181 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0608 -1.4788 -0.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6821 -2.5857 -0.0979 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9517 -1.4014 1.1903 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0450 -1.8251 -2.4308 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7626 -0.1180 -2.7917 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3861 -0.6902 -2.4562 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2033 -3.5843 -1.1774 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2926 2.4007 1.2276 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5755 2.5906 1.5322 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5703 1.6024 2.6169 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6423 -0.5976 -0.8659 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7497 1.4196 0.5466 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1851 -0.2351 0.6745 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6659 0.9421 -1.7530 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6161 -1.8901 -1.2688 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0979 -0.7655 -2.5392 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7367 -1.4281 -2.5538 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3755 0.5656 0.2838 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 61 1 0 0 0 0 2 18 1 0 0 0 0 2 68 1 0 0 0 0 3 22 2 0 0 0 0 4 28 2 0 0 0 0 5 33 2 0 0 0 0 6 37 1 0 0 0 0 6 79 1 0 0 0 0 7 37 2 0 0 0 0 8 9 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 9 12 1 0 0 0 0 9 17 1 0 0 0 0 9 23 1 0 0 0 0 10 15 2 0 0 0 0 10 18 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 16 1 0 0 0 0 12 26 1 0 0 0 0 12 38 1 0 0 0 0 13 16 1 0 0 0 0 13 39 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 14 40 1 0 0 0 0 15 22 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 22 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 19 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 28 1 0 0 0 0 20 29 1 0 0 0 0 20 30 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 27 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 26 31 1 0 0 0 0 26 32 2 0 0 0 0 27 28 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 29 62 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 30 65 1 0 0 0 0 30 66 1 0 0 0 0 30 67 1 0 0 0 0 31 69 1 0 0 0 0 31 70 1 0 0 0 0 31 71 1 0 0 0 0 32 33 1 0 0 0 0 32 72 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 73 1 0 0 0 0 34 74 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 35 75 1 0 0 0 0 36 76 1 0 0 0 0 36 77 1 0 0 0 0 36 78 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(E)-6-[(7S,10S,13R,14R,15S,17R)-7,15-dihydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxohept-5-enoic acid

4.2 InChl

InChI=1S/C30H42O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-23(35)30(7)25-19(32)13-21-27(3,4)22(34)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h10,16,18-19,21,23,32,35H,8-9,11-14H2,1-7H3,(H,36,37)/b15-10+/t16?,18-,19+,21?,23+,28+,29-,30+/m1/s1

4.3 InChlKey

OVUOUFPIPZJGME-HRKVNZLKSA-N

4.4 Canonical SMILES

CC(CC(=O)C=C(C)C1CC(C2(C1(CC(=O)C3=C2C(CC4C3(CCC(=O)C4(C)C)C)O)C)C)O)C(=O)O

4.5 lsomeric SMILES

CC(CC(=O)/C=C(\C)/[C@H]1C[C@@H]([C@@]2([C@@]1(CC(=O)C3=C2[C@H](CC4[C@@]3(CCC(=O)C4(C)C)C)O)C)C)O)C(=O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 40 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 3.38867 -7.81357 0 0
M  V30 2 C 2.54289 -7.32558 0 0
M  V30 3 C 2.54261 -6.34913 0 0
M  V30 4 C 3.38811 -5.86066 0 0
M  V30 5 O 4.23388 -6.34865 0 0
M  V30 6 C 3.38783 -4.8842 0 0
M  V30 7 C 4.23332 -4.39573 0 0
M  V30 8 C 5.0791 -4.88372 0 0
M  V30 9 C 4.23305 -3.41928 0 0
M  V30 10 C 5.07825 -2.93031 0 0
M  V30 11 C 5.07797 -1.95345 0 0
M  V30 12 C 3.38609 -1.95394 0 0
M  V30 13 C 3.38637 -2.9308 0 0
M  V30 14 C 2.53998 -3.41976 0 0
M  V30 15 C 1.69331 -2.93128 0 0
M  V30 16 O 0.827431 -3.43153 0 0
M  V30 17 C 1.69303 -1.95442 0 0
M  V30 18 C 2.53942 -1.46545 0 0
M  V30 19 C 2.53914 -0.488001 0 0
M  V30 20 C 1.69247 0.00048332 0 0
M  V30 21 C 0.846079 -0.488484 0 0
M  V30 22 C 0.846359 -1.46594 0 0
M  V30 23 C 0.000558262 -1.9549 0 0
M  V30 24 C -0.845521 -1.46642 0 0
M  V30 25 C -0.8458 -0.488967 0 0
M  V30 26 O -1.71204 0.0106617 0 0
M  V30 27 C 0 -0 0 0
M  V30 28 C -0.00028557 1 0 0
M  V30 29 C -0.866025 0.5 0 0
M  V30 30 C 0.846644 -2.46594 0 0
M  V30 31 O 3.40502 0.0122542 0 0
M  V30 32 C 3.38666 -3.9308 0 0
M  V30 33 C 3.38581 -0.953936 0 0
M  V30 34 O 5.78488 -1.24614 0 0
M  V30 35 C 1.69739 -7.81405 0 0
M  V30 36 O 0.85162 -7.32607 0 0
M  V30 37 O 1.69767 -8.79051 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 35
M  V30 4 1 3 4
M  V30 5 2 4 5
M  V30 6 1 4 6
M  V30 7 2 6 7
M  V30 8 1 7 8
M  V30 9 1 7 9
M  V30 10 1 9 13
M  V30 11 1 9 10
M  V30 12 1 10 11
M  V30 13 1 11 12
M  V30 14 1 11 34
M  V30 15 1 12 18
M  V30 16 1 12 13
M  V30 17 1 12 33
M  V30 18 1 13 14
M  V30 19 1 13 32
M  V30 20 1 14 15
M  V30 21 2 15 16
M  V30 22 1 15 17
M  V30 23 1 17 22
M  V30 24 2 17 18
M  V30 25 1 18 19
M  V30 26 1 19 20
M  V30 27 1 19 31
M  V30 28 1 20 21
M  V30 29 1 21 27
M  V30 30 1 21 22
M  V30 31 1 22 23
M  V30 32 1 22 30
M  V30 33 1 23 24
M  V30 34 1 24 25
M  V30 35 2 25 26
M  V30 36 1 25 27
M  V30 37 1 27 28
M  V30 38 1 27 29
M  V30 39 2 35 36
M  V30 40 1 35 37
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