CAS号:53155-25-2-蔷薇酸 - Euscaphic acid-科华智慧

1. 主信息

英文名:	Euscaphic acid
中文名:	蔷薇酸
CAS编号:	53155-25-2
化学分子式：	C₃₀H₄₈O₅
化学分子量：	488.7 g/mol
SMILES：	CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)O)O)C)C)C2C1(C)O)C)C(=O)O
来源：	-
结构类型：	三萜类
其它名称或标识：	(2alpha,3beta)-isomer of euscaphic acid 2alpha-acetyl tormentic acid euscaphic acid jacarandic 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%	1536	点击购买	2-8℃	现货	-
科华智慧	10mg	HPLC≥98%	2880	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 83 87 0 1 0 0 0 0 0999 V2000 -5.2922 -1.8005 1.4010 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6318 -1.5629 1.7521 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5379 -2.8567 -1.1127 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4922 2.9794 -0.6600 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3945 1.6440 -2.1458 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6692 1.0724 0.1040 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4275 -0.1915 -0.4585 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9894 -0.0386 -0.7515 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7979 0.5902 0.6675 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6421 0.5652 0.5483 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5150 1.7376 1.2275 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5321 -0.2760 -0.3762 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9990 1.9221 0.8990 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0671 -0.4372 -0.3499 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2148 0.5304 0.6236 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6244 -0.8414 -1.6026 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6566 1.8331 1.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5937 -1.4581 -0.9871 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8154 0.8505 0.1172 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1300 1.5356 1.3134 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4767 2.1422 -1.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6988 -0.9254 0.3400 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8555 -0.8713 -1.3804 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6538 -1.7288 0.3336 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2776 0.7997 -2.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1263 -1.4968 -0.9602 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6477 -0.2731 1.9529 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2942 0.5666 0.4839 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1409 -1.9132 -0.1324 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9080 1.5178 -0.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6767 0.9321 2.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8812 -0.5730 -0.3414 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8598 1.8400 -1.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8491 -2.9990 0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9694 -2.8154 0.7943 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4013 -0.9295 0.3543 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3287 -0.1099 1.3622 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0901 2.7112 1.5003 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4877 1.1337 2.1382 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4677 2.3541 1.7885 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1289 2.6615 0.1051 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3365 -0.5886 -1.4086 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7869 -0.3319 -2.5553 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9593 -1.8760 -1.7393 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2341 2.3250 1.9275 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6379 2.5834 0.2488 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2114 -2.1607 -0.2338 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2541 -1.8645 -1.9488 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6307 2.4778 1.5714 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2158 0.9164 2.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1389 3.0994 -0.6031 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2503 1.8352 -1.7711 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3990 2.3833 -1.5361 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7949 -0.9643 0.3146 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4062 -1.4417 -2.1257 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3960 1.8649 -1.8194 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 0.6998 -2.7826 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1922 0.4913 -2.5351 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5368 -0.9605 -1.8195 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2294 0.2974 2.7870 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0273 -1.1599 1.8008 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6046 -0.6374 2.3229 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3800 0.2987 1.5450 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9367 1.4466 0.3641 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1279 -2.4056 -1.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5269 2.5362 -0.2072 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8033 1.2500 -1.3854 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9868 1.5510 -0.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1212 0.3902 2.8252 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5509 2.0037 2.2381 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7410 0.7093 2.1936 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8286 -0.3015 -1.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9497 -0.6769 -0.1166 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7969 -3.1830 -1.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2923 -3.8834 0.4815 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8328 -2.9391 0.4154 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6223 -2.6901 1.1877 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1271 -2.3513 1.7735 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4908 -3.7867 0.9463 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9563 -3.0071 0.3581 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8191 -2.4195 2.1709 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5101 -2.8703 -1.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5316 3.6323 -1.3910 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 77 1 0 0 0 0 2 24 1 0 0 0 0 2 81 1 0 0 0 0 3 26 1 0 0 0 0 3 82 1 0 0 0 0 4 33 1 0 0 0 0 4 83 1 0 0 0 0 5 33 2 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 21 1 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 7 36 1 0 0 0 0 8 10 1 0 0 0 0 8 18 1 0 0 0 0 8 25 1 0 0 0 0 9 12 1 0 0 0 0 9 17 1 0 0 0 0 9 27 1 0 0 0 0 10 13 1 0 0 0 0 10 15 1 0 0 0 0 10 37 1 0 0 0 0 11 13 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 14 1 0 0 0 0 12 23 2 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 19 1 0 0 0 0 14 24 1 0 0 0 0 14 42 1 0 0 0 0 15 22 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 16 23 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 20 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 26 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 20 1 0 0 0 0 19 28 1 0 0 0 0 19 33 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 26 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 24 29 1 0 0 0 0 24 34 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 26 59 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 28 32 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 29 32 1 0 0 0 0 29 35 1 0 0 0 0 29 65 1 0 0 0 0 30 66 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 31 69 1 0 0 0 0 31 70 1 0 0 0 0 31 71 1 0 0 0 0 32 72 1 0 0 0 0 32 73 1 0 0 0 0 34 74 1 0 0 0 0 34 75 1 0 0 0 0 34 76 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

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4. 国际命名与标识

4.1 IUPAC Name

(1R,2R,4aS,6aR,6aS,6bR,8aR,10S,11R,12aR,14bS)-1,10,11-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

4.2 InChl

InChI=1S/C30H48O5/c1-17-10-13-30(24(33)34)15-14-27(5)18(22(30)29(17,7)35)8-9-21-26(4)16-19(31)23(32)25(2,3)20(26)11-12-28(21,27)6/h8,17,19-23,31-32,35H,9-16H2,1-7H3,(H,33,34)/t17-,19-,20+,21-,22-,23-,26+,27-,28-,29-,30+/m1/s1

4.3 InChlKey

OXVUXGFZHDKYLS-QUFHAEKXSA-N

4.4 Canonical SMILES

CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)O)O)C)C)C2C1(C)O)C)C(=O)O

4.5 lsomeric SMILES

C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@H](C5(C)C)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 39 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 1.68875 2.16493e-16 0 0
M  V30 2 C 0.844375 -0.4875 0 0
M  V30 3 C 0.844375 -1.4625 0 0
M  V30 4 C 1.73195e-15 -1.95 0 0
M  V30 5 C -0.844375 -1.4625 0 0
M  V30 6 C -1.68875 -1.95 0 0
M  V30 7 C -2.53312 -1.4625 0 0
M  V30 8 C -2.53312 -0.4875 0 0
M  V30 9 C -1.68875 -8.65974e-16 0 0
M  V30 10 C -1.68875 0.975 0 0
M  V30 11 C -2.53312 1.4625 0 0
M  V30 12 C -3.3775 0.975 0 0
M  V30 13 C -3.3775 -1.94844e-15 0 0
M  V30 14 C -4.22187 -0.4875 0 0
M  V30 15 C -5.06625 -3.03091e-15 0 0
M  V30 16 C -5.06625 0.975 0 0
M  V30 17 C -4.22187 1.4625 0 0
M  V30 18 C -4.22187 2.4375 0 0
M  V30 19 C -5.06625 2.925 0 0
M  V30 20 C -5.91062 2.4375 0 0
M  V30 21 C -5.91062 1.4625 0 0
M  V30 22 C -6.88562 1.4625 0 0
M  V30 23 C -6.39812 0.618125 0 0
M  V30 24 O -6.755 2.925 0 0
M  V30 25 O -5.06625 3.9 0 0
M  V30 26 C -3.3775 1.95 0 0
M  V30 27 C -3.3775 -1.95 0 0
M  V30 28 C -0.844375 -0.4875 0 0
M  V30 29 C 0 -0 0 0
M  V30 30 C 0.4875 0.844375 0 0
M  V30 31 O -0.4875 0.844375 0 0
M  V30 32 C -3.3775 -0.975 0 0
M  V30 33 C -0.844375 -2.4375 0 0
M  V30 34 O -1.68875 -2.925 0 0
M  V30 35 O 1.94844e-15 -2.925 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 29
M  V30 3 1 2 3
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 1 5 28
M  V30 7 1 5 6
M  V30 8 1 5 33
M  V30 9 1 6 7
M  V30 10 1 7 8
M  V30 11 1 8 13
M  V30 12 1 8 9
M  V30 13 1 8 32
M  V30 14 2 9 10
M  V30 15 1 9 28
M  V30 16 1 10 11
M  V30 17 1 11 12
M  V30 18 1 12 17
M  V30 19 1 12 13
M  V30 20 1 13 14
M  V30 21 1 13 27
M  V30 22 1 14 15
M  V30 23 1 15 16
M  V30 24 1 16 21
M  V30 25 1 16 17
M  V30 26 1 17 18
M  V30 27 1 17 26
M  V30 28 1 18 19
M  V30 29 1 19 20
M  V30 30 1 19 25
M  V30 31 1 20 21
M  V30 32 1 20 24
M  V30 33 1 21 22
M  V30 34 1 21 23
M  V30 35 1 28 29
M  V30 36 1 29 30
M  V30 37 1 29 31
M  V30 38 2 33 34
M  V30 39 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
矮地茶	Japanese Ardisia Herb	Ardisiae japonicae
粗叶悬钩子	Roughleaf Raspberry	Rubus alceaefolius
大腹皮	Areca Catechu L.	-
大血藤	Stem of Sargentgloryvine	Caulis Sargentodoxae
丹参	root of Ligulilobe sage	Radix Salviae liguliobae
地榆	Root of Garden Burnet	Radix Sanguisorbae
翻白草	all-grass of discolor cinquefoil	Herba Potentillae Discoloris
覆盆子	Rubi Fructus	-
猴枣	Macacae Calcalus Gasteris	-
华南鹤虱	Japanese Hedgeparsley	Torilis japonica

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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