CAS号:82508-35-8-去甲基土荆皮乙酸 - pseudolaric acid C2-科华智慧

1. 主信息

英文名:	pseudolaric acid C2
中文名:	去甲基土荆皮乙酸
CAS编号:	82508-35-8
化学分子式：	C₂₂H₂₆O₈
化学分子量：	418.4 g/mol
SMILES：	CC(=CC=CC1(C2CCC3(C2(CCC(=CC3)C(=O)O)OC(=O)C)C(=O)O1)C)C(=O)O
来源：	合成化合物
结构类型：	-
其它名称或标识：	-

2. 供应商与价格

供应商	包装规格	含量	价格(元)	环境要求	货期	说明
科华智慧	20mg	HPLC≥98%	2400	2-8℃	现货	-
科华智慧	1mg	98%	880	2-8℃	现货	-
科华智慧	5mg	98%	2320	2-8℃	现货	-
科华智慧	10mg	98%	4400	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 0.5235 0.8030 0.8433 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2139 -1.8707 -0.9086 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2575 2.5076 -0.3945 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2858 -3.2646 0.9322 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9322 1.5547 0.9974 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7998 3.4401 0.3703 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0719 -0.9761 0.2075 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7757 1.0632 -0.4930 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4966 -0.8905 -0.1405 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0104 0.2775 -1.0171 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1184 -1.5206 0.1912 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0221 -0.3812 -1.9675 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4788 -1.6447 -1.2371 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7498 -0.6116 1.1003 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3875 -0.4942 1.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1075 0.9751 -1.8450 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2332 1.2997 -0.1707 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8039 -0.0327 0.6799 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4745 -0.8533 2.5944 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1887 1.7038 -1.0969 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2294 -0.8477 0.9303 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8969 1.2796 -0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5409 -3.0080 -0.2367 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0938 0.0987 0.5325 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9046 2.2343 0.4537 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2808 -3.9315 -1.1564 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5135 -0.1479 0.3737 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4461 0.7416 -0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2060 2.1811 -0.3833 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8735 0.3154 -0.1428 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1408 -2.5280 0.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8740 0.2776 -2.1725 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4174 -0.6579 -2.9330 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0609 -2.5262 -1.7408 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5625 -1.7741 -1.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9314 0.3396 1.5881 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4759 -1.2815 1.7938 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5933 0.2568 -2.5186 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6252 1.7084 -2.5071 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3311 0.0248 1.6408 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3335 -0.7976 0.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5298 -0.5543 2.8962 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6105 -1.9063 2.8662 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1482 -0.2529 3.2198 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4111 2.6813 -1.5247 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5910 -1.8522 1.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7474 1.1000 0.3116 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6453 -4.1964 -2.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2021 -3.4535 -1.4986 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5422 -4.8468 -0.6177 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8038 -1.1708 0.6062 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6301 2.1523 1.3411 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7850 2.8373 0.2756 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1623 2.4912 -0.3068 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5204 2.3665 -1.4163 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0149 -1.2361 0.1342 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 17 1 0 0 0 0 2 9 1 0 0 0 0 2 23 1 0 0 0 0 3 17 2 0 0 0 0 4 23 2 0 0 0 0 5 25 1 0 0 0 0 5 52 1 0 0 0 0 6 25 2 0 0 0 0 7 30 1 0 0 0 0 7 56 1 0 0 0 0 8 30 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 19 1 0 0 0 0 14 21 1 0 0 0 0 15 18 1 0 0 0 0 15 36 1 0 0 0 0 15 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 18 22 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 22 2 0 0 0 0 20 45 1 0 0 0 0 21 24 2 0 0 0 0 21 46 1 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 24 27 1 0 0 0 0 24 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 28 2 0 0 0 0 27 51 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(1R,7S,8S,9R)-7-acetyloxy-9-[(1E,3E)-4-carboxypenta-1,3-dienyl]-9-methyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-ene-4-carboxylic acid

4.2 InChl

InChI=1S/C22H26O8/c1-13(17(24)25)5-4-9-20(3)16-8-11-21(19(28)30-20)10-6-15(18(26)27)7-12-22(16,21)29-14(2)23/h4-6,9,16H,7-8,10-12H2,1-3H3,(H,24,25)(H,26,27)/b9-4+,13-5+/t16-,20+,21+,22-/m0/s1

4.3 InChlKey

ZPSQWDVEMDWXPJ-HPHAYBORSA-N

4.4 Canonical SMILES

CC(=CC=CC1(C2CCC3(C2(CCC(=CC3)C(=O)O)OC(=O)C)C(=O)O1)C)C(=O)O

4.5 lsomeric SMILES

C/C(=C\C=C\[C@@]1([C@@H]2CC[C@@]3([C@@]2(CCC(=CC3)C(=O)O)OC(=O)C)C(=O)O1)C)/C(=O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 32 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 5.06104 -2.62939 0 0
M  V30 2 C 4.57458 -1.61787 0 0
M  V30 3 C 3.45535 -1.53339 0 0
M  V30 4 C 2.9689 -0.521876 0 0
M  V30 5 C 1.84967 -0.4374 0 0
M  V30 6 C 1.06228 0.362496 0 0
M  V30 7 C 1.44147 1.41892 0 0
M  V30 8 C 0.851606 2.37396 0 0
M  V30 9 C -0.262794 2.50836 0 0
M  V30 10 C -1.06255 1.7209 0 0
M  V30 11 C 0.138052 1.1447 0 0
M  V30 12 C 0.0708531 0.587501 0 0
M  V30 13 C -0.398618 0.118031 0 0
M  V30 14 C -1.06255 0.118031 0 0
M  V30 15 C -1.53202 0.587501 0 0
M  V30 16 C -1.53202 1.25143 0 0
M  V30 17 C -1.48663 -0.905801 0 0
M  V30 18 O -2.58534 -1.05045 0 0
M  V30 19 O -0.812013 -1.78499 0 0
M  V30 20 O 0.644034 0.901866 0 0
M  V30 21 C 0.873487 1.41406 0 0
M  V30 22 O 1.43178 1.47144 0 0
M  V30 23 C 0.544643 1.86886 0 0
M  V30 24 C -0.945642 0.604653 0 0
M  V30 25 O -1.76676 0.0976834 0 0
M  V30 26 O 0 -0 0 0
M  V30 27 C 1.97558 0.674153 0 0
M  V30 28 C 5.20735 -0.690827 0 0
M  V30 29 O 6.32658 -0.775303 0 0
M  V30 30 O 4.7209 0.320692 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 28
M  V30 4 1 3 4
M  V30 5 2 4 5
M  V30 6 1 5 6
M  V30 7 1 6 26
M  V30 8 1 6 7
M  V30 9 1 6 27
M  V30 10 1 7 11
M  V30 11 1 7 8
M  V30 12 1 8 9
M  V30 13 1 9 10
M  V30 14 1 10 16
M  V30 15 1 10 11
M  V30 16 1 10 24
M  V30 17 1 11 12
M  V30 18 1 11 20
M  V30 19 1 12 13
M  V30 20 1 13 14
M  V30 21 2 14 15
M  V30 22 1 14 17
M  V30 23 1 15 16
M  V30 24 2 17 18
M  V30 25 1 17 19
M  V30 26 1 20 21
M  V30 27 2 21 22
M  V30 28 1 21 23
M  V30 29 2 24 25
M  V30 30 1 24 26
M  V30 31 2 28 29
M  V30 32 1 28 30
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
土荆皮	Pseudolaricis Cortex	-

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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