CAS号:137551-38-3-茯苓新酸A - Poricoic acid A-科华智慧

1. 主信息

英文名:	Poricoic acid A
中文名:	茯苓新酸A
CAS编号:	137551-38-3
化学分子式：	C₃₁H₄₆O₅
化学分子量：	498.7 g/mol
SMILES：	CC(C)C(=C)CCC(C1C(CC2(C1(CC=C3C2=CCC(C3(C)CCC(=O)O)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：	poricoic acid A

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%	520	点击购买	2-8℃	现货	-
科华智慧	10mg	HPLC≥96%	800	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 82 84 0 1 0 0 0 0 0999 V2000 -2.7278 -0.6984 3.0209 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0244 1.9329 -1.9306 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7637 3.1142 -0.0112 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6981 3.2203 1.5507 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8744 3.1740 -0.7134 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7637 0.1006 0.1397 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1181 -0.6303 1.2081 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0658 0.3486 0.9352 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8837 -1.6827 1.7457 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2627 -0.9792 1.7081 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0225 1.3607 -0.3316 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4276 -1.0799 0.5629 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2974 0.7408 0.1248 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0720 -0.0970 -0.3454 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0690 -0.7823 -1.1163 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5405 0.2470 2.4304 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4817 -0.4307 -0.8999 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4054 1.0277 -0.7086 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2036 -1.4808 0.0170 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9780 -2.2785 0.8201 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3182 -2.6990 0.3139 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5362 0.8424 1.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3755 0.8360 -0.9735 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3009 -0.9720 -2.3391 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0101 2.0577 -0.5782 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5343 -1.9577 -0.4964 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8492 1.1763 0.3053 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5544 1.4768 0.3853 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5078 -3.1764 -1.3706 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2392 0.2060 -0.7952 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6792 -1.3298 -0.1898 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4440 2.6937 0.3275 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5182 -1.2346 -0.3778 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3348 0.6479 -2.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1631 -2.2917 -1.4322 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9820 -1.4027 0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8944 1.1581 1.6587 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9108 -2.5587 1.0862 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6241 -2.0388 2.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9925 -1.6385 1.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0165 2.1464 0.4319 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4976 1.7872 -1.2201 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5042 -0.0228 -0.6327 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7016 -1.6440 -0.8812 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5823 -0.2099 -1.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1641 -1.1807 -1.5848 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1605 1.1041 2.1479 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3104 0.6380 2.9950 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1312 -0.3483 3.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8642 1.7494 -1.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3713 -1.0387 1.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4742 -2.9840 1.4744 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1387 -3.3422 -0.5541 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7968 -3.3198 1.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3691 1.6243 1.7873 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6913 -0.0832 1.5943 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9525 1.5699 -1.6717 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3512 0.6055 -1.4167 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8061 -1.5466 3.4898 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2592 -1.1029 -2.8514 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7528 -1.9193 -2.3618 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7296 -0.2650 -2.9540 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7818 2.1983 -0.0894 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6597 1.2049 1.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5994 1.8155 0.7986 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0235 0.8155 1.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3303 -4.0793 -0.7766 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7660 -3.1310 -2.1683 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4756 -3.3204 -1.8662 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8235 2.7824 -2.3779 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6303 -1.6883 -0.5707 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7139 -0.4635 0.4582 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8975 -1.4735 0.4925 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6250 -0.0034 -2.8778 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1313 1.6832 -2.3154 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8250 -2.2420 -2.3033 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2549 -3.2984 -1.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1299 -2.1704 -1.7757 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6629 -1.2059 -0.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1697 -2.4223 0.3956 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2419 -0.7181 0.8564 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2674 4.0172 1.4953 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 59 1 0 0 0 0 2 25 1 0 0 0 0 2 70 1 0 0 0 0 3 25 2 0 0 0 0 4 32 1 0 0 0 0 4 82 1 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 11 1 0 0 0 0 6 15 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 16 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 37 1 0 0 0 0 9 10 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 40 1 0 0 0 0 11 18 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 14 1 0 0 0 0 12 20 2 0 0 0 0 13 22 1 0 0 0 0 13 25 1 0 0 0 0 13 43 1 0 0 0 0 14 17 1 0 0 0 0 14 18 2 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 19 1 0 0 0 0 17 23 1 0 0 0 0 17 24 1 0 0 0 0 18 50 1 0 0 0 0 19 21 1 0 0 0 0 19 26 1 0 0 0 0 19 51 1 0 0 0 0 20 21 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 27 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 28 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 26 29 1 0 0 0 0 26 31 2 0 0 0 0 27 30 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 28 32 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 29 67 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 30 33 1 0 0 0 0 30 34 2 0 0 0 0 31 71 1 0 0 0 0 31 72 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 33 73 1 0 0 0 0 34 74 1 0 0 0 0 34 75 1 0 0 0 0 35 76 1 0 0 0 0 35 77 1 0 0 0 0 35 78 1 0 0 0 0 36 79 1 0 0 0 0 36 80 1 0 0 0 0 36 81 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(2R)-2-[(2R,3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-2-hydroxy-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoic acid

4.2 InChl

InChI=1S/C31H46O5/c1-18(2)20(5)9-10-21(28(35)36)27-25(32)17-31(8)24-12-11-22(19(3)4)29(6,15-14-26(33)34)23(24)13-16-30(27,31)7/h12-13,18,21-22,25,27,32H,3,5,9-11,14-17H2,1-2,4,6-8H3,(H,33,34)(H,35,36)/t21-,22+,25-,27+,29+,30-,31+/m1/s1

4.3 InChlKey

KVAQLXUMUVEKGR-SMFZDKLCSA-N

4.4 Canonical SMILES

CC(C)C(=C)CCC(C1C(CC2(C1(CC=C3C2=CCC(C3(C)CCC(=O)O)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]([C@]3(C)CCC(=O)O)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 36 38 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 4.11607 6.35639 0 0
M  V30 2 C 3.13792 6.14848 0 0
M  V30 3 C 2.46879 6.89162 0 0
M  V30 4 C 2.82891 5.19742 0 0
M  V30 5 C 1.85076 4.98951 0 0
M  V30 6 C 3.49804 4.45427 0 0
M  V30 7 C 3.18902 3.50322 0 0
M  V30 8 C 3.85815 2.76007 0 0
M  V30 9 C 3.54913 1.80902 0 0
M  V30 10 C 4.13692 1 0 0
M  V30 11 C 3.54913 0.190983 0 0
M  V30 12 C 2.59808 0.5 0 0
M  V30 13 C 2.59808 1.5 0 0
M  V30 14 C 1.73205 2 0 0
M  V30 15 C 0.866025 1.5 0 0
M  V30 16 C 0.866025 0.5 0 0
M  V30 17 C 1.73205 -5.55112e-16 0 0
M  V30 18 C 1.73205 -1 0 0
M  V30 19 C 0.866025 -1.5 0 0
M  V30 20 C -6.66134e-16 -1 0 0
M  V30 21 C 0 -0 0 0
M  V30 22 C -0.5 0.866025 0 0
M  V30 23 C -1 -6.66134e-16 0 0
M  V30 24 C -1.5 0.866025 0 0
M  V30 25 C -2.5 0.866025 0 0
M  V30 26 O -3 1.73205 0 0
M  V30 27 O -3 -2.88658e-15 0 0
M  V30 28 C -0.866025 -1.5 0 0
M  V30 29 C -1.73205 -1 0 0
M  V30 30 C -0.866025 -2.5 0 0
M  V30 31 C 2.19134 2.41355 0 0
M  V30 32 C 2.19134 -0.413545 0 0
M  V30 33 O 5.13692 1 0 0
M  V30 34 C 4.8363 2.96799 0 0
M  V30 35 O 5.50543 2.22484 0 0
M  V30 36 O 5.14531 3.91904 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 34
M  V30 10 1 9 13
M  V30 11 1 9 10
M  V30 12 1 10 11
M  V30 13 1 10 33
M  V30 14 1 11 12
M  V30 15 1 12 17
M  V30 16 1 12 13
M  V30 17 1 12 32
M  V30 18 1 13 14
M  V30 19 1 13 31
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 21
M  V30 28 1 20 28
M  V30 29 1 21 22
M  V30 30 1 21 23
M  V30 31 1 23 24
M  V30 32 1 24 25
M  V30 33 2 25 26
M  V30 34 1 25 27
M  V30 35 2 28 29
M  V30 36 1 28 30
M  V30 37 2 34 35
M  V30 38 1 34 36
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
丁公藤	Stem of Taiwan Erycibe	Caulis Erycibes
冬淩草	Blushred Rabdosia	Rabdosia rubescens
茯苓	Indian Bread	Poria
茯苓皮	Indian Bread peel	Exodermis Poria
茯神	Indian Bread with Pine	Poria
毛叶香茶菜	Japanese Rabdosia	Isodon japonica [Syn. Rabdosia japonica ]
显脉香茶菜	Veined Rabdosia	Rabdosia nervosa

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7. 相关靶点

基因靶点	靶点位置	参考文献
GAS6	13q34	30716432
NFE2L2	2q31.2	30716432

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8. 相关疾病

疾病名称	疾病类型	参考文献
Acute kidney injury	disease	30716432
Reperfusion Injury	disease	30716432

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