CAS号:77012-31-8-去氢茯苓酸 - Dehydropachymic acid-科华智慧

1. 主信息

英文名:	Dehydropachymic acid
中文名:	去氢茯苓酸
CAS编号:	77012-31-8
化学分子式：	C₃₃H₅₀O₅
化学分子量：	526.7 g/mol
SMILES：	CC(C)C(=C)CCC(C1C(CC2(C1(CC=C3C2=CCC4C3(CCC(C4(C)C)OC(=O)C)C)C)C)O)C(=O)O
来源：	茯苓
结构类型：	三萜类
其它名称或标识：	dehydropachymic acid

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%	2000	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 88 91 0 1 0 0 0 0 0999 V2000 3.5076 -2.0446 -2.3260 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1570 0.3201 0.4948 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7272 2.6884 0.7283 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6291 2.7872 -1.5362 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6687 1.7039 -1.2830 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4738 0.1353 -0.3434 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6073 -1.0047 -0.9762 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8254 -0.0699 -1.0658 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8078 0.2547 0.6354 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5734 -2.2091 -0.8579 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7585 -1.0508 -0.2949 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5878 -1.0118 0.1189 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9847 -1.6118 -1.0777 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3791 0.2648 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7768 1.4800 -0.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1286 -1.0944 0.4476 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0350 0.6378 -0.4633 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6176 1.5212 0.2447 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6715 -0.0244 1.2014 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8034 -2.3013 0.4451 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2962 -0.8292 -2.4983 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6771 1.4090 -0.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3885 -2.2098 -0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7974 0.2580 0.0654 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0842 1.4685 0.6539 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5768 0.2650 2.1674 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7748 -2.2043 -0.4297 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4466 -1.4783 1.9081 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3213 0.2514 -1.2173 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7873 2.1367 -0.5114 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6130 0.8666 -0.6519 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8928 0.5487 0.8060 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9853 1.0830 -0.2772 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1113 -0.9186 1.1624 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3721 1.0550 0.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9500 1.5505 1.7011 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6455 -1.3165 2.5696 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5823 -1.3062 0.9823 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7365 0.2848 -2.1023 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5194 -2.6448 0.1473 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3407 -3.0082 -1.5708 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5575 -0.9236 -0.9823 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6561 -1.9670 -0.2874 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2386 2.2802 -0.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8362 1.7836 -1.6529 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1614 0.3371 0.5822 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5662 1.6694 -0.8427 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1829 2.4183 0.7027 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7266 -0.1342 1.7418 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1659 0.8494 1.6358 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2775 -0.8985 1.4597 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2622 -3.1536 -0.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8041 -2.5327 1.5143 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1944 -0.7735 -3.1194 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2800 -1.6867 -2.8701 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2994 0.0645 -2.7117 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1227 2.3736 0.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9029 -3.1561 -0.2585 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7517 0.3361 -1.0309 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5733 2.3909 0.3161 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1886 1.4850 1.7446 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4979 0.3700 2.7386 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0675 -0.6368 2.5217 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9481 1.1156 2.4615 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8673 -2.1960 -0.3385 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5353 -2.0640 -1.4895 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4409 -3.2047 -0.1364 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5153 -1.6930 2.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9125 -2.3807 2.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2156 -0.6849 2.6180 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2356 0.5703 -2.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4504 -0.8337 -1.2461 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5681 -3.0147 -2.2967 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4596 0.5102 -1.2524 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5833 1.9525 -0.8096 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5524 3.6528 0.6909 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5221 -1.5370 0.4765 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7495 0.0293 0.2950 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0314 1.6659 -0.3331 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3668 1.4687 1.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7923 2.5825 1.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1622 1.3741 2.7492 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2649 -0.8637 3.3511 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7016 -2.4035 2.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6049 -1.0173 2.7368 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2307 -0.7429 1.6629 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7300 -2.3729 1.1831 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9204 -1.1135 -0.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 73 1 0 0 0 0 2 24 1 0 0 0 0 2 33 1 0 0 0 0 3 30 1 0 0 0 0 3 76 1 0 0 0 0 4 30 2 0 0 0 0 5 33 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 6 19 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 21 1 0 0 0 0 8 13 1 0 0 0 0 8 17 1 0 0 0 0 8 39 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 9 18 1 0 0 0 0 9 26 1 0 0 0 0 10 13 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 14 1 0 0 0 0 11 23 2 0 0 0 0 12 16 1 0 0 0 0 12 20 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 14 22 2 0 0 0 0 15 22 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 24 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 17 46 1 0 0 0 0 18 25 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 23 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 54 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 23 58 1 0 0 0 0 24 25 1 0 0 0 0 24 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 28 68 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 29 31 1 0 0 0 0 29 71 1 0 0 0 0 29 72 1 0 0 0 0 31 32 1 0 0 0 0 31 74 1 0 0 0 0 31 75 1 0 0 0 0 32 34 1 0 0 0 0 32 36 2 0 0 0 0 33 35 1 0 0 0 0 34 37 1 0 0 0 0 34 38 1 0 0 0 0 34 77 1 0 0 0 0 35 78 1 0 0 0 0 35 79 1 0 0 0 0 35 80 1 0 0 0 0 36 81 1 0 0 0 0 36 82 1 0 0 0 0 37 83 1 0 0 0 0 37 84 1 0 0 0 0 37 85 1 0 0 0 0 38 86 1 0 0 0 0 38 87 1 0 0 0 0 38 88 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(2R)-2-[(3S,5R,10S,13R,14R,16R,17R)-3-acetyloxy-16-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid

4.2 InChl

InChI=1S/C33H50O5/c1-19(2)20(3)10-11-22(29(36)37)28-25(35)18-33(9)24-12-13-26-30(5,6)27(38-21(4)34)15-16-31(26,7)23(24)14-17-32(28,33)8/h12,14,19,22,25-28,35H,3,10-11,13,15-18H2,1-2,4-9H3,(H,36,37)/t22-,25-,26+,27+,28+,31-,32-,33+/m1/s1

4.3 InChlKey

RWIALJIVPUCERT-DRCQUEPLSA-N

4.4 Canonical SMILES

CC(C)C(=C)CCC(C1C(CC2(C1(CC=C3C2=CCC4C3(CCC(C4(C)C)OC(=O)C)C)C)C)O)C(=O)O

4.5 lsomeric SMILES

CC(C)C(=C)CC[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)OC(=O)C)C)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 38 41 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -0.797558 -5.1331 0 0
M  V30 2 C -1.27561 -5.96106 0 0
M  V30 3 C -0.797587 -6.78905 0 0
M  V30 4 C -2.23167 -5.96105 0 0
M  V30 5 C -2.70972 -6.78902 0 0
M  V30 6 C -2.70969 -5.13306 0 0
M  V30 7 C -3.66576 -5.13304 0 0
M  V30 8 C -4.14378 -4.30506 0 0
M  V30 9 C -4.14376 -3.34899 0 0
M  V30 10 C -4.97145 -2.87046 0 0
M  V30 11 C -4.97143 -1.914 0 0
M  V30 12 C -3.31488 -1.91402 0 0
M  V30 13 C -3.31489 -2.87049 0 0
M  V30 14 C -2.48605 -3.34902 0 0
M  V30 15 C -1.65718 -2.87052 0 0
M  V30 16 C -1.65717 -1.91405 0 0
M  V30 17 C -2.48601 -1.43552 0 0
M  V30 18 C -2.486 -0.478477 0 0
M  V30 19 C -1.65713 2.91665e-05 0 0
M  V30 20 C -0.828284 -0.478506 0 0
M  V30 21 C -0.828301 -1.43555 0 0
M  V30 22 C -3.3689e-05 -1.91408 0 0
M  V30 23 C 0.828251 -1.43558 0 0
M  V30 24 C 0.828268 -0.478535 0 0
M  V30 25 C 0 -0 0 0
M  V30 26 C 1.72331e-05 0.979119 0 0
M  V30 27 C 0.847811 0.489787 0 0
M  V30 28 O 1.65655 -2.91563e-05 0 0
M  V30 29 C 2.56638 -0.295381 0 0
M  V30 30 O 3.27708 0.344878 0 0
M  V30 31 C 2.76551 -1.23099 0 0
M  V30 32 C -0.828318 -2.41223 0 0
M  V30 33 C -3.31491 -3.84717 0 0
M  V30 34 C -3.31486 -0.937343 0 0
M  V30 35 O -5.81743 -3.35853 0 0
M  V30 36 C -6.05591 -4.30503 0 0
M  V30 37 O -6.53393 -3.47704 0 0
M  V30 38 O -6.53396 -5.13299 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 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 8 36
M  V30 10 1 9 13
M  V30 11 1 9 10
M  V30 12 1 10 11
M  V30 13 1 10 35
M  V30 14 1 11 12
M  V30 15 1 12 17
M  V30 16 1 12 13
M  V30 17 1 12 34
M  V30 18 1 13 14
M  V30 19 1 13 33
M  V30 20 1 14 15
M  V30 21 2 15 16
M  V30 22 1 16 21
M  V30 23 1 16 17
M  V30 24 2 17 18
M  V30 25 1 18 19
M  V30 26 1 19 20
M  V30 27 1 20 25
M  V30 28 1 20 21
M  V30 29 1 21 22
M  V30 30 1 21 32
M  V30 31 1 22 23
M  V30 32 1 23 24
M  V30 33 1 24 25
M  V30 34 1 24 28
M  V30 35 1 25 26
M  V30 36 1 25 27
M  V30 37 1 28 29
M  V30 38 2 29 30
M  V30 39 1 29 31
M  V30 40 2 36 37
M  V30 41 1 36 38
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
茯神	Indian Bread with Pine	Poria

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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