CAS号:560-66-7-齿孔酸 - Eburicoic acid-科华智慧

1. 主信息

英文名:	Eburicoic acid
中文名:	齿孔酸
CAS编号:	560-66-7
化学分子式：	C₃₁H₅₀O₃
化学分子量：	470.7 g/mol
SMILES：	CC(C)C(=C)CCC(C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C)C)C(=O)O
来源：	茯苓
结构类型：	三萜类
其它名称或标识：	eburicoic 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≥96.5%	2240	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 84 87 0 1 0 0 0 0 0999 V2000 8.0145 0.7430 0.2473 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2079 2.4164 1.3239 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9264 2.9271 -0.8687 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6311 0.2412 0.0107 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1999 -0.9300 0.6404 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0627 -0.1057 0.4854 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7257 0.5113 -0.3921 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6509 -0.8391 0.1849 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5059 -0.7778 0.0695 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2378 0.3776 0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6627 -2.1372 0.2189 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0638 1.5641 0.5269 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1220 -1.6463 0.3474 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4457 1.6797 0.2233 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0755 -0.7584 -0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3819 -2.1453 -0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8238 -2.0300 -0.5039 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4026 1.7369 0.2725 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5928 0.2693 -1.5517 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2645 -0.9365 2.1996 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2147 0.5944 -0.2257 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6260 0.5669 0.5264 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9040 1.8115 0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6918 0.7220 -1.9252 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6743 -1.9333 0.7474 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5786 -0.9633 -1.5235 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5696 0.0557 0.2721 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0882 2.0910 0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8024 0.6543 -0.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1361 0.0818 0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6255 -1.1694 -0.7047 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8098 0.6777 1.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9520 -1.0014 -1.4581 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7356 -2.3480 0.2676 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.1296 1.5551 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3465 -0.8317 1.1609 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4900 -3.0253 0.8371 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4649 -2.4314 -0.8185 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2249 1.6627 1.6071 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5570 2.4315 0.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6812 -1.9712 -0.5372 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6025 -2.0901 1.2267 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8956 2.2687 1.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5474 2.2743 -0.6928 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3928 -2.6752 0.9523 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8369 -2.7827 -0.7137 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3466 -2.9466 -0.2149 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8339 -2.0145 -1.5988 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2316 1.7103 1.3575 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9557 2.6713 -0.0896 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0673 1.1763 -1.9416 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4232 0.2609 -1.9556 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1109 -0.5844 -2.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7966 -0.0677 2.6019 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7204 -0.9642 2.6740 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7993 -1.8249 2.5588 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1749 0.4247 -1.3075 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5206 0.5398 1.6192 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1206 1.9829 -1.0373 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3105 2.6926 0.5368 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1315 1.6277 -2.1876 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6789 0.8538 -2.3631 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2043 -0.1057 -2.4503 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7691 -1.9020 0.7643 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4020 -2.9081 0.3314 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.9027 1.7872 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6558 -1.1711 -1.5377 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4377 -0.0845 -2.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0916 -1.8144 -2.0088 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6633 0.2243 1.3532 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6157 -1.0298 0.1299 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5090 0.0802 0.7569 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8094 1.7399 -0.2614 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7051 0.5343 -1.5135 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1374 3.3841 1.4682 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8712 -1.4477 -1.4528 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7636 0.2931 1.3627 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4225 1.5621 1.5129 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8865 -0.1749 -2.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1992 -1.9107 -2.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7808 -0.7902 -0.7738 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9663 -3.2724 -0.2735 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5260 -2.1935 1.0103 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7932 -2.5064 0.8036 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 72 1 0 0 0 0 2 28 1 0 0 0 0 2 75 1 0 0 0 0 3 28 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 4 19 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 5 20 1 0 0 0 0 6 13 1 0 0 0 0 6 21 1 0 0 0 0 6 35 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 18 1 0 0 0 0 7 24 1 0 0 0 0 8 10 2 0 0 0 0 8 16 1 0 0 0 0 9 15 1 0 0 0 0 9 17 1 0 0 0 0 9 36 1 0 0 0 0 10 14 1 0 0 0 0 11 13 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 14 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 22 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 16 17 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 18 23 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 27 1 0 0 0 0 21 28 1 0 0 0 0 21 57 1 0 0 0 0 22 23 1 0 0 0 0 22 58 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 24 63 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 25 66 1 0 0 0 0 26 67 1 0 0 0 0 26 68 1 0 0 0 0 26 69 1 0 0 0 0 27 29 1 0 0 0 0 27 70 1 0 0 0 0 27 71 1 0 0 0 0 29 30 1 0 0 0 0 29 73 1 0 0 0 0 29 74 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 31 76 1 0 0 0 0 32 77 1 0 0 0 0 32 78 1 0 0 0 0 33 79 1 0 0 0 0 33 80 1 0 0 0 0 33 81 1 0 0 0 0 34 82 1 0 0 0 0 34 83 1 0 0 0 0 34 84 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,17R)-3-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/C31H50O3/c1-19(2)20(3)9-10-21(27(33)34)22-13-17-31(8)24-11-12-25-28(4,5)26(32)15-16-29(25,6)23(24)14-18-30(22,31)7/h19,21-22,25-26,32H,3,9-18H2,1-2,4-8H3,(H,33,34)/t21-,22-,25+,26+,29-,30-,31+/m1/s1

4.3 InChlKey

UGMQOYZVOPASJF-OXUZYLMNSA-N

4.4 Canonical SMILES

CC(C)C(=C)CCC(C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C)C)C(=O)O

4.5 lsomeric SMILES

CC(C)C(=C)CC[C@H]([C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)C(=O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 37 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 5.21075 -7.778 0 0
M  V30 2 C 4.23429 -7.77828 0 0
M  V30 3 C 3.7463 -8.62405 0 0
M  V30 4 C 3.74582 -6.93278 0 0
M  V30 5 C 2.76937 -6.93306 0 0
M  V30 6 C 4.23381 -6.087 0 0
M  V30 7 C 3.74534 -5.24151 0 0
M  V30 8 C 4.23332 -4.39573 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 C 1.69303 -1.95442 0 0
M  V30 17 C 2.53942 -1.46545 0 0
M  V30 18 C 2.53914 -0.488001 0 0
M  V30 19 C 1.69247 0.00048332 0 0
M  V30 20 C 0.846079 -0.488484 0 0
M  V30 21 C 0.846359 -1.46594 0 0
M  V30 22 C 0.000558262 -1.9549 0 0
M  V30 23 C -0.845521 -1.46642 0 0
M  V30 24 C -0.8458 -0.488967 0 0
M  V30 25 C 0 0 0 0
M  V30 26 C -0.00028557 1 0 0
M  V30 27 C -0.866025 0.5 0 0
M  V30 28 O -1.71183 0.0110327 0 0
M  V30 29 C 0.846644 -2.46594 0 0
M  V30 30 C 3.38666 -3.9308 0 0
M  V30 31 C 3.38581 -0.953936 0 0
M  V30 32 C 5.20978 -4.39546 0 0
M  V30 33 O 5.69777 -3.54968 0 0
M  V30 34 O 5.69825 -5.24095 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 32
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 12 17
M  V30 15 1 12 13
M  V30 16 1 12 31
M  V30 17 1 13 14
M  V30 18 1 13 30
M  V30 19 1 14 15
M  V30 20 1 15 16
M  V30 21 1 16 21
M  V30 22 2 16 17
M  V30 23 1 17 18
M  V30 24 1 18 19
M  V30 25 1 19 20
M  V30 26 1 20 25
M  V30 27 1 20 21
M  V30 28 1 21 22
M  V30 29 1 21 29
M  V30 30 1 22 23
M  V30 31 1 23 24
M  V30 32 1 24 25
M  V30 33 1 24 28
M  V30 34 1 25 26
M  V30 35 1 25 27
M  V30 36 2 32 33
M  V30 37 1 32 34
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
茯苓	Indian Bread	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