CAS号:82601-41-0-土槿皮丙酸 - Pseudolaric acid C-科华智慧

1. 主信息

英文名:	Pseudolaric acid C
中文名:	土槿皮丙酸
CAS编号:	82601-41-0
化学分子式：	C₂₁H₂₆O₇
化学分子量：	390.4 g/mol
SMILES：	CC(=CC=CC1(C2CCC3(C2(CCC(=CC3)C(=O)OC)O)C(=O)O1)C)C(=O)O
来源：	金钱松
结构类型：	二萜类
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)	购买	环境要求	货期	说明
科华智慧	20mg	HPLC≥98%	1280	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 54 56 0 1 0 0 0 0 0999 V2000 0.3385 0.4619 0.6978 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9378 -2.8331 -0.5958 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6375 1.8062 -0.8148 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7880 2.0177 0.8284 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3501 0.8011 -0.3714 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0892 -0.4317 0.4138 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5185 1.5431 -0.6160 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3904 -1.6456 0.0007 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0476 -0.5814 -1.0572 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0523 -2.0058 0.4428 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0964 -1.2323 -1.8761 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7046 -2.2775 -0.9402 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7547 -0.8426 1.1912 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3643 -1.1917 1.0933 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2065 -0.1971 -1.9981 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4493 0.6687 -0.3903 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8200 -1.0065 0.6495 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4706 -0.8702 2.7028 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4024 0.4815 -1.3907 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2574 -0.8871 1.0731 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0756 0.1408 -0.2812 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9910 0.0952 0.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2229 1.0081 0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4355 0.0336 0.4214 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2445 0.9710 -0.1101 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7960 2.9526 1.2266 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8143 2.2800 -0.7131 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7209 0.7412 -0.1505 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0925 -2.9313 1.0304 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8526 -0.5004 -2.1832 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2691 -1.7255 -2.7844 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4263 -3.2811 -1.2883 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7966 -2.2591 -0.9557 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0458 -0.2519 1.5530 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3683 -1.9519 1.8858 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5646 -1.0794 -2.5446 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8132 0.4790 -2.7707 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4157 -0.8607 1.5609 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2045 -1.9268 0.1937 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0262 -3.5029 0.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5777 -0.6969 2.9466 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7658 -1.8258 3.1515 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0181 -0.0708 3.2192 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7544 1.3407 -1.9626 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7508 -1.7790 1.4562 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5133 0.9851 0.1382 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8603 -0.8835 0.8249 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2270 3.4423 0.3481 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3251 3.7124 1.8561 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5731 2.4472 1.8081 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2741 3.1133 -0.1705 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7354 2.4442 -0.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1311 2.3349 -1.7605 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0613 -0.5611 0.3916 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 16 1 0 0 0 0 2 8 1 0 0 0 0 2 40 1 0 0 0 0 3 16 2 0 0 0 0 4 23 1 0 0 0 0 4 26 1 0 0 0 0 5 23 2 0 0 0 0 6 28 1 0 0 0 0 6 54 1 0 0 0 0 7 28 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 29 1 0 0 0 0 11 12 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 18 1 0 0 0 0 13 20 1 0 0 0 0 14 17 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 19 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 17 21 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 21 2 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 23 1 0 0 0 0 22 24 1 0 0 0 0 22 46 1 0 0 0 0 24 25 2 0 0 0 0 24 47 1 0 0 0 0 25 27 1 0 0 0 0 25 28 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 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 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,8R,9R)-7-hydroxy-4-methoxycarbonyl-9-methyl-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/C21H26O7/c1-13(16(22)23)5-4-9-19(2)15-8-11-20(18(25)28-19)10-6-14(17(24)27-3)7-12-21(15,20)26/h4-6,9,15,26H,7-8,10-12H2,1-3H3,(H,22,23)/b9-4+,13-5+/t15-,19+,20+,21-/m0/s1

4.3 InChlKey

RBXVTEUAOTYIME-GPGKBOPFSA-N

4.4 Canonical SMILES

CC(=CC=CC1(C2CCC3(C2(CCC(=CC3)C(=O)OC)O)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)OC)O)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 28 30 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 1.72729 -3.55551 0 0
M  V30 2 C 2.63589 -3.03141 0 0
M  V30 3 C 2.63631 -1.9825 0 0
M  V30 4 C 1.72813 -1.45767 0 0
M  V30 5 C 1.72855 -0.408759 0 0
M  V30 6 C 0.992722 0.338759 0 0
M  V30 7 C 1.34708 1.32601 0 0
M  V30 8 C 0.795842 2.21851 0 0
M  V30 9 C -0.245586 2.34411 0 0
M  V30 10 C -0.992973 1.60822 0 0
M  V30 11 C 0.129012 1.06975 0 0
M  V30 12 C 0.0662136 0.549031 0 0
M  V30 13 C -0.372516 0.110302 0 0
M  V30 14 C -0.992973 0.110302 0 0
M  V30 15 C -1.4317 0.549031 0 0
M  V30 16 C -1.4317 1.16949 0 0
M  V30 17 C -1.38929 -0.846489 0 0
M  V30 18 O -2.41605 -0.981665 0 0
M  V30 19 O -0.758841 -1.6681 0 0
M  V30 20 C -1.15516 -2.62489 0 0
M  V30 21 O 0.996914 0.653214 0 0
M  V30 22 C -0.88372 0.56506 0 0
M  V30 23 O -1.70285 0.0593157 0 0
M  V30 24 O 0 -0 0 0
M  V30 25 C 1.90381 0.649663 0 0
M  V30 26 C 3.54407 -3.55624 0 0
M  V30 27 O 3.54365 -4.60515 0 0
M  V30 28 O 4.45266 -3.03214 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 26
M  V30 4 1 3 4
M  V30 5 2 4 5
M  V30 6 1 5 6
M  V30 7 1 6 24
M  V30 8 1 6 7
M  V30 9 1 6 25
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 22
M  V30 17 1 11 12
M  V30 18 1 11 21
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 19 20
M  V30 27 2 22 23
M  V30 28 1 22 24
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