CAS号:29070-92-6-茯苓酸 - Pachymic acid-科华智慧

1. 主信息

英文名:	Pachymic acid
中文名:	茯苓酸
CAS编号:	29070-92-6
化学分子式：	C₃₃H₅₂O₅
化学分子量：	528.8 g/mol
SMILES：	CC(C)C(=C)CCC(C1C(CC2(C1(CCC3=C2CCC4C3(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：	pachymic 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%	700	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 90 93 0 1 0 0 0 0 0999 V2000 3.6973 -2.8458 -0.9924 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0379 1.1711 0.7457 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5180 2.7536 -0.5803 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6829 1.7722 -2.6190 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9947 1.8052 -0.3057 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3875 -0.1159 -0.5426 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5915 -1.4608 -0.6749 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8136 -0.5649 -0.9419 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9785 0.1323 -0.0604 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8451 -1.2610 -0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6948 -1.2416 0.1874 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4907 -0.0936 -0.4657 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5318 -2.4277 0.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7364 0.9180 -1.4605 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9645 -1.9185 -0.2057 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7616 1.0911 -1.1282 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2237 -1.1654 0.5808 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4970 -2.4323 0.4907 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8583 -2.1349 1.1121 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7594 0.8793 -1.1864 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4046 0.4619 0.9099 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4486 -2.0094 -2.1294 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9499 0.4019 -0.6224 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9314 0.0399 -0.1141 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2192 0.4547 -1.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9143 1.0121 1.2124 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4721 -1.1523 2.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9023 -2.4608 0.0463 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3120 -0.2293 -0.9656 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7178 1.6881 -1.3983 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5333 0.6425 -0.6267 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1245 1.9729 0.5378 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6414 1.0613 0.8286 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8089 -0.0535 1.8565 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1054 3.1145 1.5085 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6005 2.3677 1.1445 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1817 0.2339 3.2274 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2888 -0.4068 2.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8479 -0.7449 -2.0253 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6728 -1.7488 -0.7926 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3912 -3.4732 -0.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3514 -2.3673 1.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2007 1.9040 -1.3763 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8459 0.6319 -2.5132 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4993 -1.8033 0.7449 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2635 1.3735 -2.0589 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8440 1.9568 -0.4609 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6116 -3.2436 -0.2389 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8521 -2.8134 1.2891 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7180 -1.6612 2.0902 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3599 -3.0901 1.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7284 1.9615 -1.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2746 0.7270 -2.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9772 -0.1597 1.6052 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8439 1.4638 0.9356 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4047 0.5609 1.3416 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4101 -2.1693 -2.6249 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0564 -2.9839 -2.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1459 -1.3526 -2.7736 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9524 0.6349 0.4478 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9455 -0.2862 -0.3817 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7483 1.2839 -1.8799 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2464 -0.3797 -2.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8921 1.2374 1.6307 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3217 0.5433 2.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4537 1.9856 1.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1576 -2.0903 2.5754 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9434 -0.3428 2.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5404 -1.0340 2.3224 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9684 -2.4828 0.3017 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8239 -2.5358 -1.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4507 -3.3620 0.4738 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4400 -1.1894 -0.4600 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3499 -0.4476 -2.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7288 -3.6843 -0.5012 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4415 0.0881 -0.8955 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5282 1.5239 -1.2809 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3544 3.5776 -1.0867 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2995 -0.9502 1.4874 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1997 3.7085 1.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9745 3.7550 1.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1548 2.7316 2.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6895 2.7153 2.1671 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4839 3.1300 0.3809 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7093 1.0309 3.7619 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2167 -0.6614 3.8583 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1304 0.5245 3.1239 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7437 -0.7015 1.0838 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4063 -1.2452 2.7307 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8575 0.4416 2.4325 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 75 1 0 0 0 0 2 24 1 0 0 0 0 2 32 1 0 0 0 0 3 30 1 0 0 0 0 3 78 1 0 0 0 0 4 30 2 0 0 0 0 5 32 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 6 21 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 7 22 1 0 0 0 0 8 15 1 0 0 0 0 8 23 1 0 0 0 0 8 39 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 20 1 0 0 0 0 9 26 1 0 0 0 0 10 12 2 0 0 0 0 10 18 1 0 0 0 0 11 17 1 0 0 0 0 11 19 1 0 0 0 0 11 40 1 0 0 0 0 12 16 1 0 0 0 0 13 15 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 16 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 24 1 0 0 0 0 17 27 1 0 0 0 0 17 28 1 0 0 0 0 18 19 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 25 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 22 58 1 0 0 0 0 22 59 1 0 0 0 0 23 29 1 0 0 0 0 23 30 1 0 0 0 0 23 60 1 0 0 0 0 24 25 1 0 0 0 0 24 61 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 26 66 1 0 0 0 0 27 67 1 0 0 0 0 27 68 1 0 0 0 0 27 69 1 0 0 0 0 28 70 1 0 0 0 0 28 71 1 0 0 0 0 28 72 1 0 0 0 0 29 31 1 0 0 0 0 29 73 1 0 0 0 0 29 74 1 0 0 0 0 31 33 1 0 0 0 0 31 76 1 0 0 0 0 31 77 1 0 0 0 0 32 35 1 0 0 0 0 33 34 1 0 0 0 0 33 36 2 0 0 0 0 34 37 1 0 0 0 0 34 38 1 0 0 0 0 34 79 1 0 0 0 0 35 80 1 0 0 0 0 35 81 1 0 0 0 0 35 82 1 0 0 0 0 36 83 1 0 0 0 0 36 84 1 0 0 0 0 37 85 1 0 0 0 0 37 86 1 0 0 0 0 37 87 1 0 0 0 0 38 88 1 0 0 0 0 38 89 1 0 0 0 0 38 90 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-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid

4.2 InChl

InChI=1S/C33H52O5/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/h19,22,25-28,35H,3,10-18H2,1-2,4-9H3,(H,36,37)/t22-,25-,26+,27+,28+,31-,32-,33+/m1/s1

4.3 InChlKey

VDYCLYGKCGVBHN-DRCQUEPLSA-N

4.4 Canonical SMILES

CC(C)C(=C)CCC(C1C(CC2(C1(CCC3=C2CCC4C3(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(CCC3=C2CC[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 1 15 16
M  V30 22 1 16 21
M  V30 23 2 16 17
M  V30 24 1 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
赤茯苓	Rubra Poria	-
丁公藤	Stem of Taiwan Erycibe	Caulis Erycibes
茯苓	Indian Bread	Poria
茯苓皮	Indian Bread peel	Exodermis Poria
茯神	Indian Bread with Pine	Poria
野决明	Wild Thermopsis	Thermopsis lupinoides

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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