CAS号:81907-62-2-灵芝酸A - Ganoderic acid A-科华智慧

1. 主信息

英文名:	Ganoderic acid A
中文名:	灵芝酸A
CAS编号:	81907-62-2
化学分子式：	C₃₀H₄₄O₇
化学分子量：	516.7 g/mol
SMILES：	CC(CC(=O)CC(C)C(=O)O)C1CC(C2(C1(CC(=O)C3=C2C(CC4C3(CCC(=O)C4(C)C)C)O)C)C)O
来源：	赤芝松杉灵芝
结构类型：	三萜类
其它名称或标识：	ganoderic 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	20mg	HPLC≥98%	600	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 84 0 1 0 0 0 0 0999 V2000 0.3220 -3.1472 -0.7383 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9060 -2.6372 1.3726 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0086 2.9673 -0.0433 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7440 0.6166 -1.4480 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6363 1.3633 1.6038 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2595 -2.0805 0.1406 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6749 -0.5561 1.0481 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3238 -0.7690 -0.4385 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5171 0.4071 0.1533 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9447 0.0603 -0.3408 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5651 -1.9636 0.0037 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7785 -0.6326 0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9157 0.7518 0.3441 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0168 -1.4774 -0.2083 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3866 0.5865 0.0761 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0350 1.7195 -0.3804 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6412 -0.5953 -0.0558 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5303 -1.9221 0.3077 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1043 0.7675 0.3507 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9994 -1.7626 0.6954 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4216 -0.7883 -2.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4966 0.4707 1.7149 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5281 1.8358 -0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2094 -0.6256 -0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5754 1.8594 -0.5267 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0279 1.1307 1.8371 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0887 1.9436 -0.3877 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7485 0.6337 -0.7212 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4579 0.3445 -0.2436 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9385 2.2860 0.2335 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8455 -0.7218 1.3618 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7106 -1.8484 -0.8463 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6444 1.0280 0.4196 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8472 1.3116 -0.4586 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4646 0.0148 -0.9881 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6584 0.2991 -1.9000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8764 -0.8703 0.1755 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0135 0.3024 -1.4107 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4261 -2.2035 1.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4712 -1.9231 -1.1008 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6228 -1.7900 0.6503 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3879 -0.7447 -1.1204 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4108 2.5857 0.1112 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1291 1.8397 -1.4563 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4769 -2.5530 -0.5872 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1277 0.5129 1.4176 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1068 -1.6417 1.7796 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4971 -2.7130 0.4758 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9086 0.1053 -2.4054 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0172 -1.6436 -2.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5531 -0.8743 -2.4895 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0233 -0.3714 2.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9636 1.3823 2.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5189 0.4611 2.1226 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2052 2.8532 -0.2634 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3191 1.6931 -1.5818 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0519 1.3114 2.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4825 2.0590 2.0481 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6030 0.3653 2.4946 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3925 2.2455 0.6188 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4666 2.7057 -1.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6148 -0.7342 -0.1436 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4724 0.5886 -1.3127 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9682 -3.8127 -0.4466 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2397 2.6803 0.9721 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6231 2.5848 -0.7718 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8701 2.8250 0.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7088 0.1804 1.9578 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9318 -0.8553 1.2806 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4593 -1.5734 1.9301 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4398 -2.7981 -0.3759 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3027 -1.8419 -1.8637 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8035 -1.8481 -0.9404 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8726 -2.0522 2.1492 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5264 1.9621 -1.2798 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5771 1.8748 0.1358 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7177 -0.5282 -1.5807 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3541 0.8952 -2.7663 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0969 -0.6360 -2.2647 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4445 0.8450 -1.3667 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5305 -2.6504 0.8915 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 64 1 0 0 0 0 2 18 1 0 0 0 0 2 74 1 0 0 0 0 3 23 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 81 1 0 0 0 0 7 37 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 21 1 0 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 9 22 1 0 0 0 0 10 14 1 0 0 0 0 10 19 1 0 0 0 0 10 38 1 0 0 0 0 11 14 1 0 0 0 0 11 39 1 0 0 0 0 12 15 2 0 0 0 0 12 18 1 0 0 0 0 13 15 1 0 0 0 0 13 17 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 23 1 0 0 0 0 16 23 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 20 1 0 0 0 0 17 24 1 0 0 0 0 17 42 1 0 0 0 0 18 20 1 0 0 0 0 18 45 1 0 0 0 0 19 29 1 0 0 0 0 19 30 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 24 28 1 0 0 0 0 24 31 1 0 0 0 0 24 32 1 0 0 0 0 25 27 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 27 28 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 29 33 1 0 0 0 0 29 62 1 0 0 0 0 29 63 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 68 1 0 0 0 0 31 69 1 0 0 0 0 31 70 1 0 0 0 0 32 71 1 0 0 0 0 32 72 1 0 0 0 0 32 73 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 75 1 0 0 0 0 34 76 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 35 77 1 0 0 0 0 36 78 1 0 0 0 0 36 79 1 0 0 0 0 36 80 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(2R,6R)-6-[(5R,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-oxoheptanoic acid

4.2 InChl

InChI=1S/C30H44O7/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/h15-16,18-19,21,23,32,35H,8-14H2,1-7H3,(H,36,37)/t15-,16-,18-,19+,21+,23+,28+,29-,30+/m1/s1

4.3 InChlKey

DYOKDAQBNHPJFD-JNTBEZBXSA-N

4.4 Canonical SMILES

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

4.5 lsomeric SMILES

C[C@H](CC(=O)C[C@@H](C)C(=O)O)[C@H]1C[C@@H]([C@@]2([C@@]1(CC(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)O)C)C)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 3.38783 -4.8842 0 0
M  V30 2 C 4.23332 -4.39573 0 0
M  V30 3 C 5.0791 -4.88372 0 0
M  V30 4 C 5.07938 -5.86018 0 0
M  V30 5 O 4.23388 -6.34865 0 0
M  V30 6 C 5.92515 -6.34816 0 0
M  V30 7 C 5.92543 -7.32462 0 0
M  V30 8 C 5.07994 -7.81309 0 0
M  V30 9 C 6.77121 -7.8126 0 0
M  V30 10 O 6.77148 -8.78906 0 0
M  V30 11 O 7.6167 -7.32413 0 0
M  V30 12 C 4.23305 -3.41928 0 0
M  V30 13 C 5.07825 -2.93031 0 0
M  V30 14 C 5.07797 -1.95345 0 0
M  V30 15 C 3.38609 -1.95394 0 0
M  V30 16 C 3.38637 -2.9308 0 0
M  V30 17 C 2.53998 -3.41976 0 0
M  V30 18 C 1.69331 -2.93128 0 0
M  V30 19 O 0.827427 -3.43153 0 0
M  V30 20 C 1.69303 -1.95442 0 0
M  V30 21 C 2.53942 -1.46545 0 0
M  V30 22 C 2.53914 -0.488001 0 0
M  V30 23 C 1.69247 0.00048332 0 0
M  V30 24 C 0.846079 -0.488484 0 0
M  V30 25 C 0.846359 -1.46594 0 0
M  V30 26 C 0.000558262 -1.9549 0 0
M  V30 27 C -0.845521 -1.46642 0 0
M  V30 28 C -0.8458 -0.488967 0 0
M  V30 29 O -1.71204 0.0106617 0 0
M  V30 30 C 0 -0 0 0
M  V30 31 C -0.00028557 1 0 0
M  V30 32 C -0.866025 0.5 0 0
M  V30 33 C 0.846644 -2.46594 0 0
M  V30 34 O 3.40502 0.0122542 0 0
M  V30 35 C 3.38666 -3.9308 0 0
M  V30 36 C 3.38581 -0.953936 0 0
M  V30 37 O 5.78488 -1.24614 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 12
M  V30 4 1 3 4
M  V30 5 2 4 5
M  V30 6 1 4 6
M  V30 7 1 6 7
M  V30 8 1 7 8
M  V30 9 1 7 9
M  V30 10 2 9 10
M  V30 11 1 9 11
M  V30 12 1 12 16
M  V30 13 1 12 13
M  V30 14 1 13 14
M  V30 15 1 14 15
M  V30 16 1 14 37
M  V30 17 1 15 21
M  V30 18 1 15 16
M  V30 19 1 15 36
M  V30 20 1 16 17
M  V30 21 1 16 35
M  V30 22 1 17 18
M  V30 23 2 18 19
M  V30 24 1 18 20
M  V30 25 1 20 25
M  V30 26 2 20 21
M  V30 27 1 21 22
M  V30 28 1 22 23
M  V30 29 1 22 34
M  V30 30 1 23 24
M  V30 31 1 24 30
M  V30 32 1 24 25
M  V30 33 1 25 26
M  V30 34 1 25 33
M  V30 35 1 26 27
M  V30 36 1 27 28
M  V30 37 2 28 29
M  V30 38 1 28 30
M  V30 39 1 30 31
M  V30 40 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