CAS号:81907-61-1-灵芝酸B - Ganoderic acid B-科华智慧

1. 主信息

英文名:	Ganoderic acid B
中文名:	灵芝酸B
CAS编号:	81907-61-1
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(=O)C2(C1(CC(=O)C3=C2C(CC4C3(CCC(C4(C)C)O)C)O)C)C
来源：	赤芝
结构类型：	三萜类
其它名称或标识：	ganoderic acid B

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	10mg	HPLC≥98%	1120	点击购买	2-8℃	现货	-
科华智慧	20mg	HPLC≥98%	1760	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 -1.7597 -2.5849 1.2151 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1679 0.6661 -0.5543 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2578 -3.0803 -0.5534 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0295 2.9703 -0.2958 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5722 1.3343 1.6803 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2519 -2.0860 0.2255 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6313 -0.5750 1.2083 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5140 0.3804 0.0520 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3405 -0.6975 -0.6832 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8855 0.7343 0.3145 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6129 -0.6164 -0.0727 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7605 -0.6160 -0.1528 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9566 0.0599 -0.4196 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3762 0.5941 -0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1836 -0.6514 0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0046 1.7510 -0.3619 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9182 -1.7929 0.6186 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4625 -1.9164 0.1662 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6015 1.8726 -0.4659 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0367 -1.4723 -0.3008 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5914 -1.9039 -0.4878 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7554 0.5748 -0.7357 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5245 1.8488 -0.2394 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1193 1.8890 -0.3095 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0890 0.7567 0.3253 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4301 0.2743 1.6108 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4326 -0.5664 -2.2307 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9072 1.0712 1.8229 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7274 -0.7250 1.4675 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7213 -1.9218 -0.6947 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 0.3435 -0.2251 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9264 2.2769 0.2258 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6246 1.0172 0.4921 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8588 1.3149 -0.3363 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4967 0.0266 -0.8624 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7233 0.3256 -1.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8660 -0.8761 0.3018 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4144 -0.7483 -1.1511 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0510 0.3242 -1.4821 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2622 1.9956 -1.3959 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3735 2.5455 0.2835 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9774 -1.7050 1.7094 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4089 -2.7447 0.3903 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4262 -2.5525 -0.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2614 2.8564 -0.1289 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3559 1.7980 -1.5337 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6575 -1.9017 -1.0919 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3829 -1.8063 0.6815 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5828 0.4407 -1.8118 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5323 2.7031 -0.9194 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4046 2.1403 0.7184 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0774 0.4825 1.3873 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7754 -0.6965 1.9804 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5864 0.4086 1.9928 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0300 1.0460 2.1025 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0234 -1.3934 -2.6464 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5442 -0.6178 -2.7230 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9141 0.3616 -2.5555 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4590 0.2823 2.4353 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9087 1.2605 2.2055 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3348 1.9851 2.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2383 -1.5134 2.0476 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7999 -0.9556 1.4717 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6216 0.2129 2.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8138 -1.8995 -0.7836 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4714 -2.8388 -0.1521 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3132 -2.0069 -1.7081 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6171 -0.7365 -0.1317 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5181 0.6018 -1.2895 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5997 2.5928 -0.7701 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8597 2.8136 0.4217 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2367 2.6526 0.9838 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1735 -3.4566 1.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4843 1.4208 -1.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5656 1.8692 0.2934 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5681 1.9778 -1.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7729 -0.5075 -1.4906 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4506 0.9348 -2.5927 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1760 -0.6036 -2.0875 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4884 0.8636 -1.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4955 -2.6672 0.9772 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 73 1 0 0 0 0 2 22 1 0 0 0 0 2 74 1 0 0 0 0 3 21 2 0 0 0 0 4 23 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 13 1 0 0 0 0 8 16 1 0 0 0 0 8 26 1 0 0 0 0 9 12 1 0 0 0 0 9 21 1 0 0 0 0 9 27 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 19 1 0 0 0 0 10 28 1 0 0 0 0 11 15 1 0 0 0 0 11 17 1 0 0 0 0 11 38 1 0 0 0 0 12 14 2 0 0 0 0 12 18 1 0 0 0 0 13 20 1 0 0 0 0 13 25 1 0 0 0 0 13 39 1 0 0 0 0 14 23 1 0 0 0 0 15 22 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 16 23 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 19 24 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 21 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 22 24 1 0 0 0 0 22 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 31 1 0 0 0 0 25 32 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 28 61 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 33 1 0 0 0 0 31 68 1 0 0 0 0 31 69 1 0 0 0 0 32 70 1 0 0 0 0 32 71 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 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-[(3S,5R,7S,10S,13R,14R,17R)-3,7-dihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-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/h15-16,18-19,21-22,32,34H,8-14H2,1-7H3,(H,36,37)/t15-,16-,18-,19+,21+,22+,28+,29-,30+/m1/s1

4.3 InChlKey

LWPLEHFGBRFRKI-NBCWKOIPSA-N

4.4 Canonical SMILES

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

4.5 lsomeric SMILES

C[C@H](CC(=O)C[C@@H](C)C(=O)O)[C@H]1CC(=O)[C@@]2([C@@]1(CC(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)C)C

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 O 5.78488 -1.24614 0 0
M  V30 16 C 3.38609 -1.95394 0 0
M  V30 17 C 3.38637 -2.9308 0 0
M  V30 18 C 2.53998 -3.41976 0 0
M  V30 19 C 1.69331 -2.93128 0 0
M  V30 20 O 0.827431 -3.43153 0 0
M  V30 21 C 1.69303 -1.95442 0 0
M  V30 22 C 2.53942 -1.46545 0 0
M  V30 23 C 2.53914 -0.488001 0 0
M  V30 24 C 1.69247 0.00048332 0 0
M  V30 25 C 0.846079 -0.488484 0 0
M  V30 26 C 0.846359 -1.46594 0 0
M  V30 27 C 0.000558262 -1.9549 0 0
M  V30 28 C -0.845521 -1.46642 0 0
M  V30 29 C -0.8458 -0.488967 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 O -1.71183 0.0110327 0 0
M  V30 34 C 0.846644 -2.46594 0 0
M  V30 35 O 3.40502 0.0122542 0 0
M  V30 36 C 3.38666 -3.9308 0 0
M  V30 37 C 3.38581 -0.953936 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 17
M  V30 13 1 12 13
M  V30 14 1 13 14
M  V30 15 2 14 15
M  V30 16 1 14 16
M  V30 17 1 16 22
M  V30 18 1 16 17
M  V30 19 1 16 37
M  V30 20 1 17 18
M  V30 21 1 17 36
M  V30 22 1 18 19
M  V30 23 2 19 20
M  V30 24 1 19 21
M  V30 25 1 21 26
M  V30 26 2 21 22
M  V30 27 1 22 23
M  V30 28 1 23 24
M  V30 29 1 23 35
M  V30 30 1 24 25
M  V30 31 1 25 30
M  V30 32 1 25 26
M  V30 33 1 26 27
M  V30 34 1 26 34
M  V30 35 1 27 28
M  V30 36 1 28 29
M  V30 37 1 29 30
M  V30 38 1 29 33
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