CAS号:465-18-9-猪苓酸C - (2R)-2-[(5R,10S,13R,14R,16R,17R)-16-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid-科华智慧

1. 主信息

英文名:	(2R)-2-[(5R,10S,13R,14R,16R,17R)-16-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid
中文名:	猪苓酸C
CAS编号:	465-18-9
化学分子式：	C₃₁H₄₆O₄
化学分子量：	482.7 g/mol
SMILES：	CC(C)C(=C)CCC(C1C(CC2(C1(CC=C3C2=CCC4C3(CCC(=O)C4(C)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：	polyporenic acid C

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≥95%	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 81 84 0 1 0 0 0 0 0999 V2000 -2.7499 -2.0955 2.2860 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3503 1.1077 -1.1425 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1337 2.6316 -0.7193 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1067 2.7026 1.5483 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7658 0.1938 0.3827 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1473 -0.9008 1.0333 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1229 -0.0955 1.0645 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7458 -2.1573 0.8808 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1954 -1.6425 1.0588 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5275 -0.8596 0.3811 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5642 0.6046 -0.3301 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1597 1.5764 0.6682 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0916 0.4925 0.1528 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3658 -0.7125 -0.0276 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3542 0.5492 0.4357 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9066 0.0367 -1.1683 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4072 -0.7227 2.5637 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3142 1.5916 0.3254 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8633 -0.7041 -0.5035 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5963 -1.9662 -0.4843 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2019 -1.9732 0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2837 1.7901 0.3906 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5004 0.9113 -1.8477 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7903 1.6445 0.5754 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6367 0.0772 1.1461 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4068 0.7282 -0.4484 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7215 -1.5393 0.4706 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0833 -1.2797 -1.9162 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1968 2.0592 0.5107 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9456 0.6240 0.5508 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1641 0.3117 -0.9188 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2853 -1.1604 -1.3006 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2543 1.3217 -1.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7566 -1.5096 -2.6984 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7356 -1.6360 -1.1692 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0837 0.2586 2.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6391 -2.5835 -0.1242 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4941 -2.9477 1.5968 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8182 -2.0327 0.2464 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6396 2.3505 0.0621 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2836 1.8707 1.7164 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3973 -0.7739 1.0743 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4322 0.2567 -0.6169 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0597 0.0025 -1.6805 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4499 0.8777 -1.6095 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4408 -0.8755 -1.4522 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5014 -0.6424 3.1622 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0051 0.1672 2.7892 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9669 -1.5816 2.9564 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7309 2.5818 0.1615 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5470 -2.0533 -1.5745 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1101 -2.8597 -0.1111 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7577 -2.9513 0.2115 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8601 1.9427 1.3929 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0912 2.7252 -0.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0902 0.0714 -2.4181 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4812 1.1586 -2.2624 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8614 1.7786 -2.0557 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2706 2.6278 0.5211 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0170 1.2373 1.5674 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7042 -1.0136 1.1549 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6002 0.3841 2.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1444 -1.8671 3.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4118 -2.5896 0.4795 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6516 -1.1601 1.4965 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7816 -1.5059 0.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1338 -1.1962 -2.2205 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4955 -0.7589 -2.6754 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 -2.3442 -1.9641 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9844 1.7072 0.7235 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7866 0.2098 1.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0170 3.6039 -0.6642 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6809 -1.7534 -0.6059 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4256 1.1487 -2.8580 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1664 2.3566 -1.4875 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3788 -1.0823 -3.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7450 -2.5959 -2.8415 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7310 -1.1477 -2.8309 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1137 -1.4786 -0.1533 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3962 -1.1016 -1.8612 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8143 -2.7065 -1.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 63 1 0 0 0 0 2 26 2 0 0 0 0 3 29 1 0 0 0 0 3 72 1 0 0 0 0 4 29 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 5 16 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 17 1 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 7 36 1 0 0 0 0 8 9 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 9 39 1 0 0 0 0 10 13 1 0 0 0 0 10 21 2 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 18 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 18 2 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 14 42 1 0 0 0 0 15 25 1 0 0 0 0 15 29 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 19 26 1 0 0 0 0 19 27 1 0 0 0 0 19 28 1 0 0 0 0 20 21 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 22 24 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 26 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 25 30 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 28 69 1 0 0 0 0 30 31 1 0 0 0 0 30 70 1 0 0 0 0 30 71 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 32 73 1 0 0 0 0 33 74 1 0 0 0 0 33 75 1 0 0 0 0 34 76 1 0 0 0 0 34 77 1 0 0 0 0 34 78 1 0 0 0 0 35 79 1 0 0 0 0 35 80 1 0 0 0 0 35 81 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

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

4.2 InChl

InChI=1S/C31H46O4/c1-18(2)19(3)9-10-20(27(34)35)26-23(32)17-31(8)22-11-12-24-28(4,5)25(33)14-15-29(24,6)21(22)13-16-30(26,31)7/h11,13,18,20,23-24,26,32H,3,9-10,12,14-17H2,1-2,4-8H3,(H,34,35)/t20-,23-,24+,26+,29-,30-,31+/m1/s1

4.3 InChlKey

KPKYWYZPIVAHKU-WMNQUVFJSA-N

4.4 Canonical SMILES

CC(C)C(=C)CCC(C1C(CC2(C1(CC=C3C2=CCC4C3(CCC(=O)C4(C)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(CCC(=O)C4(C)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 35 38 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 0.79416 5.11123 0 0
M  V30 2 C 1.27017 5.93567 0 0
M  V30 3 C 0.794189 6.76012 0 0
M  V30 4 C 2.22216 5.93565 0 0
M  V30 5 C 2.69817 6.76009 0 0
M  V30 6 C 2.69815 5.11119 0 0
M  V30 7 C 3.65014 5.11117 0 0
M  V30 8 C 4.12612 4.28672 0 0
M  V30 9 C 4.1261 3.33472 0 0
M  V30 10 C 4.95026 2.85823 0 0
M  V30 11 C 4.95025 1.90584 0 0
M  V30 12 C 3.30075 1.90587 0 0
M  V30 13 C 3.30077 2.85826 0 0
M  V30 14 C 2.47545 3.33475 0 0
M  V30 15 C 1.65012 2.85829 0 0
M  V30 16 C 1.65011 1.9059 0 0
M  V30 17 C 2.47542 1.4294 0 0
M  V30 18 C 2.4754 0.476438 0 0
M  V30 19 C 1.65007 -2.90423e-05 0 0
M  V30 20 C 0.824755 0.476467 0 0
M  V30 21 C 0.824772 1.42943 0 0
M  V30 22 C 3.35455e-05 1.90593 0 0
M  V30 23 C -0.824722 1.42946 0 0
M  V30 24 C -0.824739 0.476496 0 0
M  V30 25 O -1.66908 -0.0109624 0 0
M  V30 26 C 0 0 0 0
M  V30 27 C -1.71597e-05 -0.974948 0 0
M  V30 28 C -0.844199 -0.4877 0 0
M  V30 29 C 0.824789 2.40438 0 0
M  V30 30 C 3.30079 3.8332 0 0
M  V30 31 C 3.30074 0.930922 0 0
M  V30 32 O 5.79475 3.34544 0 0
M  V30 33 C 6.03011 4.28668 0 0
M  V30 34 O 6.50609 3.46222 0 0
M  V30 35 O 6.50612 5.11112 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 33
M  V30 10 1 9 13
M  V30 11 1 9 10
M  V30 12 1 10 11
M  V30 13 1 10 32
M  V30 14 1 11 12
M  V30 15 1 12 17
M  V30 16 1 12 13
M  V30 17 1 12 31
M  V30 18 1 13 14
M  V30 19 1 13 30
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 26
M  V30 28 1 20 21
M  V30 29 1 21 22
M  V30 30 1 21 29
M  V30 31 1 22 23
M  V30 32 1 23 24
M  V30 33 2 24 25
M  V30 34 1 24 26
M  V30 35 1 26 27
M  V30 36 1 26 28
M  V30 37 2 33 34
M  V30 38 1 33 35
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
白花菜子	Semen Cleomis	-
白毛夏枯草	all - grass of Decumbent Bugle	Herha Ajugae Ciliatae
大花剪秋罗	Brilliant Campion	Lychnis fulgens
丁公藤	Stem of Taiwan Erycibe	Caulis Erycibes
茯苓	Indian Bread	Poria
荆芥穗	Schizonepetae Spica	-
葎草	Redflowered Swisscentaury	Rhaponticum carthamoides
匍匐筋骨草	Creeping Bugle	Ajuga reptans

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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