CAS号:100665-42-7-灵芝烯酸C - Ganoderenic acid c-科华智慧

1. 主信息

英文名:	Ganoderenic acid c
中文名:	灵芝烯酸C
CAS编号:	100665-42-7
化学分子式：	C₃₀H₄₄O₇
化学分子量：	516.7 g/mol
SMILES：	CC(CC(=O)C=C(C)C1CC(C2(C1(CC(=O)C3=C2C(CC4C3(CCC(C4(C)C)O)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：	-

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%	1600	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 0.6708 4.2002 -1.1002 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6400 3.0085 0.9985 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5251 -3.0387 -0.7496 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1309 -2.1756 0.4319 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2142 0.5896 -1.9817 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1247 -3.9820 0.0762 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5729 -3.0698 1.5662 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2302 1.8428 -0.4590 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9823 1.2531 0.3296 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8427 -1.0137 0.4601 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0428 -0.2049 -0.1785 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5135 1.1276 -0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1525 2.1415 -0.1691 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0050 3.3541 -0.1773 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5242 -0.2178 0.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4556 -0.8991 -0.2131 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1175 -0.2235 -0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5264 3.5520 -0.2647 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7785 1.9661 0.0345 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0628 1.2161 0.3867 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8511 -2.4220 -0.2023 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1913 -0.9635 0.2239 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1781 1.6222 -2.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2981 -2.3147 -0.8293 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8442 1.3862 1.8834 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2012 -3.1321 -0.1653 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9189 -1.1798 1.9949 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4160 2.0937 0.6279 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1684 -0.9547 1.1544 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4048 -0.1006 -1.1529 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4837 3.1063 1.7368 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3755 1.2075 0.3085 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2962 0.2267 -0.8118 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3926 -1.2361 -0.4124 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8388 -1.7392 -0.3392 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.3958 -2.0551 -1.7281 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9008 -2.9716 0.5479 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7777 -0.0959 -1.2451 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3792 1.8658 -1.2034 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3422 3.6374 0.8237 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4286 -0.3981 -1.0428 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8570 -0.6842 0.6521 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8079 4.0155 -1.2194 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8082 4.2771 0.5007 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9105 2.4364 -0.9476 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8980 1.8007 -0.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2220 1.2121 1.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5222 -2.3391 -1.2468 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1530 -3.0996 0.2975 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6911 2.0884 -2.4801 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1669 0.5625 -2.2834 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0614 2.0560 -2.4928 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0576 -2.2163 -1.8963 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6798 2.4108 2.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0065 0.8137 2.2683 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7225 0.9834 2.3999 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4802 -3.3900 0.8626 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1109 -4.0979 -0.6795 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9628 -0.2197 2.5187 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7705 -1.7751 2.3196 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0314 -1.7002 2.3767 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1754 0.0206 1.6503 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7263 -1.6800 1.8366 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2180 -1.2521 1.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9425 0.0718 -2.1313 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6773 0.8723 -0.7323 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3436 -0.6396 -1.3258 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4158 5.1156 -0.8941 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 3.5820 0.9266 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5864 3.1976 2.3446 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2870 2.8346 2.4331 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7508 4.0924 1.3414 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3885 -3.8989 -1.1819 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2772 1.1479 0.9112 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7883 -1.8250 -1.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9167 -1.3537 0.5684 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4785 -0.9789 0.1256 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7734 -2.7847 -2.2577 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4036 -2.4779 -1.6521 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4551 -1.1506 -2.3416 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1721 -4.7771 0.6488 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 68 1 0 0 0 0 2 19 1 0 0 0 0 2 69 1 0 0 0 0 3 24 1 0 0 0 0 3 73 1 0 0 0 0 4 22 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 12 1 0 0 0 0 8 14 1 0 0 0 0 8 23 1 0 0 0 0 9 13 1 0 0 0 0 9 17 1 0 0 0 0 9 25 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 10 21 1 0 0 0 0 10 27 1 0 0 0 0 11 16 1 0 0 0 0 11 20 1 0 0 0 0 11 38 1 0 0 0 0 12 15 2 0 0 0 0 12 19 1 0 0 0 0 13 18 1 0 0 0 0 13 28 1 0 0 0 0 13 39 1 0 0 0 0 14 18 1 0 0 0 0 14 40 1 0 0 0 0 15 22 1 0 0 0 0 16 24 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 17 22 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 20 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 26 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 26 1 0 0 0 0 24 53 1 0 0 0 0 25 54 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 27 59 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 28 31 1 0 0 0 0 28 32 2 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 70 1 0 0 0 0 31 71 1 0 0 0 0 31 72 1 0 0 0 0 32 33 1 0 0 0 0 32 74 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

(Z)-2-methyl-4-oxo-6-[(3S,5R,7S,10S,13R,14R,15S,17R)-3,7,15-trihydroxy-4,4,10,13,14-pentamethyl-11-oxo-1,2,3,5,6,7,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-5-enoic 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/h10,16,18-19,21-23,32,34-35H,8-9,11-14H2,1-7H3,(H,36,37)/b15-10-/t16?,18-,19+,21+,22+,23+,28+,29-,30+/m1/s1

4.3 InChlKey

DIEUZIPSDUGWLD-NNKYHUIWSA-N

4.4 Canonical SMILES

CC(CC(=O)C=C(C)C1CC(C2(C1(CC(=O)C3=C2C(CC4C3(CCC(C4(C)C)O)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](C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)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 C 0 -0 0 0
M  V30 27 C -0.00028557 1 0 0
M  V30 28 C -0.866025 0.5 0 0
M  V30 29 O -1.71183 0.0110327 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 26
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 1 25 26
M  V30 36 1 25 29
M  V30 37 1 26 27
M  V30 38 1 26 28
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