CAS号:82508-32-5-土荆皮甲酸 - Pseudolaric acid A-科华智慧

1. 主信息

英文名:	Pseudolaric acid A
中文名:	土荆皮甲酸
CAS编号:	82508-32-5
化学分子式：	C₂₂H₂₈O₆
化学分子量：	388.5 g/mol
SMILES：	CC1=CCC23CCC(C2(CC1)OC(=O)C)C(OC3=O)(C)C=CC=C(C)C(=O)O
来源：	金钱松
结构类型：	二萜类
其它名称或标识：	pseudolaric 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	10mg	HPLC≥98%	720	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 56 58 0 1 0 0 0 0 0999 V2000 -0.2736 0.9129 -0.9215 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7684 -1.3500 0.9056 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4063 2.7581 0.1677 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9869 -2.8742 -0.8166 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6053 -1.4550 -0.0300 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4923 0.5426 0.5763 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9268 -0.5312 0.0759 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3743 0.6477 0.8919 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6022 -1.2985 -0.1594 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4400 -0.0297 1.9265 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0632 -1.3709 1.2955 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3676 -0.5299 -1.0954 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7563 -0.1370 -1.1498 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4519 1.4722 1.6219 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4796 1.5408 0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1362 0.4513 -0.8297 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1056 -0.8318 -2.5802 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4019 2.2687 0.7736 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8134 -0.8985 -0.8768 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1294 1.8549 -0.2786 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2232 -2.4915 0.3214 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0591 2.8147 -0.9747 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7588 -0.0195 -0.5096 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0818 -3.2385 1.2966 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1441 -0.3933 -0.3032 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1519 0.4222 0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0473 1.8963 0.3437 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5278 -0.1328 0.2451 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7161 -2.3261 -0.5171 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4559 0.5688 2.1292 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9394 -0.2058 2.8864 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5679 -2.1811 1.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0047 -1.5812 1.3878 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2255 0.6225 -1.7353 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8950 -0.9616 -1.8528 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0444 0.8356 2.2917 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9439 2.1871 2.2851 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6939 0.4579 -1.7765 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7194 -0.1945 -0.1641 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1390 -1.9075 -2.7874 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8518 -0.3409 -3.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8549 -0.4508 -2.9289 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5135 3.3047 1.0921 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0786 -1.9439 -1.0267 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0886 2.4441 -0.9296 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0464 3.8126 -0.5238 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7723 2.9232 -2.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5074 1.0214 -0.3519 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4937 -3.5071 2.1777 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9414 -2.6254 1.5786 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4474 -4.1569 0.8283 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3368 -1.4509 -0.4729 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7005 2.4554 -0.3353 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0407 2.3013 0.2251 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3587 2.1080 1.3725 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5167 -1.8007 0.0802 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 15 1 0 0 0 0 2 7 1 0 0 0 0 2 21 1 0 0 0 0 3 15 2 0 0 0 0 4 21 2 0 0 0 0 5 28 1 0 0 0 0 5 56 1 0 0 0 0 6 28 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 29 1 0 0 0 0 10 11 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 17 1 0 0 0 0 12 19 1 0 0 0 0 13 16 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 18 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 16 20 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 20 2 0 0 0 0 18 43 1 0 0 0 0 19 23 2 0 0 0 0 19 44 1 0 0 0 0 20 22 1 0 0 0 0 21 24 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 25 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 26 2 0 0 0 0 25 52 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(2E,4E)-5-[(1R,7S,8S,9R)-7-acetyloxy-4,9-dimethyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid

4.2 InChl

InChI=1S/C22H28O6/c1-14-7-11-21-12-9-17(22(21,13-8-14)27-16(3)23)20(4,28-19(21)26)10-5-6-15(2)18(24)25/h5-7,10,17H,8-9,11-13H2,1-4H3,(H,24,25)/b10-5+,15-6+/t17-,20+,21+,22-/m0/s1

4.3 InChlKey

GOHMRMDXUXWCDQ-MPVZDDSSSA-N

4.4 Canonical SMILES

CC1=CCC23CCC(C2(CC1)OC(=O)C)C(OC3=O)(C)C=CC=C(C)C(=O)O

4.5 lsomeric SMILES

CC1=CC[C@]23CC[C@H]([C@]2(CC1)OC(=O)C)[C@@](OC3=O)(C)/C=C/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 28 30 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 0.574695 -1.6043 0 0
M  V30 2 C 0.124309 -0.516968 0 0
M  V30 3 C 0.622957 -0.0183199 0 0
M  V30 4 C 0.622957 0.686875 0 0
M  V30 5 C 0.124309 1.18552 0 0
M  V30 6 C -0.725393 2.0217 0 0
M  V30 7 C -1.90889 1.87885 0 0
M  V30 8 C -2.53497 0.86455 0 0
M  V30 9 C -1.15096 0.573429 0 0
M  V30 10 C -1.07953 -0.0183199 0 0
M  V30 11 C -0.580886 -0.516968 0 0
M  V30 12 O -1.68831 0.315514 0 0
M  V30 13 C -1.57646 -0.871315 0 0
M  V30 14 O -2.06241 -1.21645 0 0
M  V30 15 C -1.03459 -1.11959 0 0
M  V30 16 C -2.13242 -0.257382 0 0
M  V30 17 O -1.00423 -0.64225 0 0
M  V30 18 C 0 -0 0 0
M  V30 19 O 0.802218 -0.495316 0 0
M  V30 20 C -2.79383 -0.929275 0 0
M  V30 21 C -3.02474 0.0470185 0 0
M  V30 22 C -3.54385 -0.740015 0 0
M  V30 23 C -4.48499 -0.683974 0 0
M  V30 24 C -4.90703 0.159101 0 0
M  V30 25 C -4.38793 0.946135 0 0
M  V30 26 C -5.84818 0.215142 0 0
M  V30 27 O -6.27021 1.05822 0 0
M  V30 28 O -6.36728 -0.571892 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 11
M  V30 3 2 2 3
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 1 5 9
M  V30 7 1 5 18
M  V30 8 1 5 6
M  V30 9 1 6 7
M  V30 10 1 7 8
M  V30 11 1 8 9
M  V30 12 1 8 16
M  V30 13 1 9 10
M  V30 14 1 9 12
M  V30 15 1 10 11
M  V30 16 1 12 13
M  V30 17 2 13 14
M  V30 18 1 13 15
M  V30 19 1 16 17
M  V30 20 1 16 20
M  V30 21 1 16 21
M  V30 22 1 17 18
M  V30 23 2 18 19
M  V30 24 2 21 22
M  V30 25 1 22 23
M  V30 26 2 23 24
M  V30 27 1 24 25
M  V30 28 1 24 26
M  V30 29 2 26 27
M  V30 30 1 26 28
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

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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