CAS号:38642-49-8-苯甲酰芍药苷 - Benzoylpaeoniflorin-科华智慧

1. 主信息

英文名:	Benzoylpaeoniflorin
中文名:	苯甲酰芍药苷
CAS编号:	38642-49-8
化学分子式：	C₃₀H₃₂O₁₂
化学分子量：	584.6 g/mol
SMILES：	CC12CC3(C4CC1(C4(C(O2)O3)COC(=O)C5=CC=CC=C5)OC6C(C(C(C(O6)COC(=O)C7=CC=CC=C7)O)O)O)O
来源：	牡丹芍药
结构类型：	单萜类
其它名称或标识：	2'-O-benzoylpaeoniflorin 4'-O-benzoylpaeoniflorin benzoylpaeoniflorin

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%	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 74 80 0 1 0 0 0 0 0999 V2000 2.3084 1.4934 -1.4296 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5918 3.0921 -1.6383 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7763 0.7379 1.5005 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7966 5.3005 -0.7622 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4967 1.2954 0.6172 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1363 -0.7117 -0.2122 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8795 -1.0291 2.1802 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2580 -3.8135 1.4443 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3658 -0.4446 1.8486 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4064 -3.9655 -1.3139 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2448 -2.4535 -1.2507 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2697 -1.5312 -2.7188 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8108 1.8493 0.3417 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2683 1.9212 0.8673 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7221 3.3593 0.6846 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9970 2.2789 -0.4386 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7770 3.0723 1.7887 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1929 3.9493 -0.6524 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9216 1.7727 -1.1714 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7237 3.7659 -0.7682 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1750 0.9094 0.9773 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4774 1.9556 -0.4321 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2168 -0.2946 0.6190 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7174 -1.4601 1.4723 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5008 0.5291 1.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0697 -2.6709 0.6080 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5189 -1.7300 -1.1384 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9490 -2.9891 -0.3819 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8234 1.0331 0.6751 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3232 -1.9979 -2.0471 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9188 0.8525 1.4945 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9159 1.6669 -0.5471 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1613 1.3262 1.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1584 2.1407 -0.9683 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2810 1.9702 -0.1581 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0074 -2.1523 -1.7006 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0447 -2.6822 -0.7799 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3746 -2.4683 -1.0797 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6469 -3.3727 0.3466 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3491 -2.9662 -0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6216 -3.8708 1.2112 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9727 -3.6675 0.9303 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2533 3.7073 1.0375 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4907 3.8746 1.9939 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3577 2.7416 2.7462 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2833 1.0331 -1.6605 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0417 3.9994 -1.7921 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2530 4.4460 -0.0912 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0141 -0.1239 0.6587 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0913 0.9388 2.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7702 1.2199 -1.1899 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0377 2.8517 -0.7362 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8931 1.7342 0.5567 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0706 5.4042 -0.3367 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0741 -0.0641 0.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9653 -1.7329 2.2231 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0221 -2.5066 0.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3381 -1.3598 -1.7692 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1084 -3.4301 0.1668 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2005 -1.7864 2.6991 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0649 -1.0698 -2.5694 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5605 -2.7628 -2.7939 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4681 -4.5663 0.8655 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1568 -3.5861 -1.8023 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8375 0.3548 2.4563 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0601 1.7992 -1.2024 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0355 1.1938 1.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2527 2.6392 -1.9287 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2485 2.3383 -0.4867 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6851 -1.9227 -1.9657 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 -3.5514 0.6037 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4011 -2.8058 -0.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3292 -4.4157 2.1041 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7316 -4.0539 1.6043 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 19 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 3 14 1 0 0 0 0 3 23 1 0 0 0 0 4 18 1 0 0 0 0 4 54 1 0 0 0 0 5 21 1 0 0 0 0 5 25 1 0 0 0 0 6 23 1 0 0 0 0 6 27 1 0 0 0 0 7 24 1 0 0 0 0 7 60 1 0 0 0 0 8 26 1 0 0 0 0 8 63 1 0 0 0 0 9 25 2 0 0 0 0 10 28 1 0 0 0 0 10 64 1 0 0 0 0 11 30 1 0 0 0 0 11 36 1 0 0 0 0 12 36 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 19 1 0 0 0 0 13 21 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 43 1 0 0 0 0 16 20 1 0 0 0 0 16 22 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 20 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 24 1 0 0 0 0 23 55 1 0 0 0 0 24 26 1 0 0 0 0 24 56 1 0 0 0 0 25 29 1 0 0 0 0 26 28 1 0 0 0 0 26 57 1 0 0 0 0 27 28 1 0 0 0 0 27 30 1 0 0 0 0 27 58 1 0 0 0 0 28 59 1 0 0 0 0 29 31 2 0 0 0 0 29 32 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 31 33 1 0 0 0 0 31 65 1 0 0 0 0 32 34 2 0 0 0 0 32 66 1 0 0 0 0 33 35 2 0 0 0 0 33 67 1 0 0 0 0 34 35 1 0 0 0 0 34 68 1 0 0 0 0 35 69 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 38 40 1 0 0 0 0 38 70 1 0 0 0 0 39 41 2 0 0 0 0 39 71 1 0 0 0 0 40 42 2 0 0 0 0 40 72 1 0 0 0 0 41 42 1 0 0 0 0 41 73 1 0 0 0 0 42 74 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

[(2R,3S,4S,5R,6S)-6-[[(1R,2S,3R,5R,6R,8S)-2-(benzoyloxymethyl)-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl benzoate

4.2 InChl

InChI=1S/C30H32O12/c1-27-14-29(36)19-12-30(27,28(19,26(41-27)42-29)15-38-24(35)17-10-6-3-7-11-17)40-25-22(33)21(32)20(31)18(39-25)13-37-23(34)16-8-4-2-5-9-16/h2-11,18-22,25-26,31-33,36H,12-15H2,1H3/t18-,19-,20-,21+,22-,25+,26-,27+,28+,29-,30+/m1/s1

4.3 InChlKey

LATYEZNGPQKAIK-HRCYFWENSA-N

4.4 Canonical SMILES

CC12CC3(C4CC1(C4(C(O2)O3)COC(=O)C5=CC=CC=C5)OC6C(C(C(C(O6)COC(=O)C7=CC=CC=C7)O)O)O)O

4.5 lsomeric SMILES

C[C@]12C[C@@]3([C@@H]4C[C@]1([C@@]4([C@H](O2)O3)COC(=O)C5=CC=CC=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)C7=CC=CC=C7)O)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 42 48 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -3.59378 -1.0693 0 0
M  V30 2 C -2.60593 -0.913854 0 0
M  V30 3 C -2.87901 -0.346798 0 0
M  V30 4 C -2.60593 0.220257 0 0
M  V30 5 C -1.99233 0.360308 0 0
M  V30 6 C -2.69944 -0.346798 0 0
M  V30 7 C -1.99233 -1.05391 0 0
M  V30 8 C -1.28522 -0.346798 0 0
M  V30 9 C -1.86094 -0.776919 0 0
M  V30 10 O -2.16497 -1.21788 0 0
M  V30 11 O -2.5213 -0.493391 0 0
M  V30 12 C -0.307795 -0.135529 0 0
M  V30 13 O -0.00204603 0.816583 0 0
M  V30 14 C -0.673725 1.55743 0 0
M  V30 15 O -1.65115 1.34616 0 0
M  V30 16 C -0.367975 2.50954 0 0
M  V30 17 C 0.609453 2.72081 0 0
M  V30 18 C 0.915202 3.67292 0 0
M  V30 19 C 0.243523 4.41376 0 0
M  V30 20 C -0.733905 4.20249 0 0
M  V30 21 C -1.03965 3.25038 0 0
M  V30 22 O -1.62512 -1.98404 0 0
M  V30 23 C -0.635995 -2.1311 0 0
M  V30 24 C -0.268788 -3.06124 0 0
M  V30 25 C 0.72034 -3.2083 0 0
M  V30 26 C 1.34226 -2.42522 0 0
M  V30 27 C 0.975053 -1.49508 0 0
M  V30 28 O -0.0140745 -1.34802 0 0
M  V30 29 C 1.59697 -0.712001 0 0
M  V30 30 O 1.22977 0.218138 0 0
M  V30 31 C 1.85169 1.00122 0 0
M  V30 32 O 1.48448 1.93136 0 0
M  V30 33 C 2.84081 0.85416 0 0
M  V30 34 C 3.20802 -0.0759792 0 0
M  V30 35 C 4.19715 -0.223038 0 0
M  V30 36 C 4.81907 0.560042 0 0
M  V30 37 C 4.45186 1.49018 0 0
M  V30 38 C 3.46274 1.63724 0 0
M  V30 39 O 2.33139 -2.57228 0 0
M  V30 40 O 1.08755 -4.13844 0 0
M  V30 41 O -0.890708 -3.84432 0 0
M  V30 42 O -2.9552 1.15728 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 7
M  V30 3 1 2 10
M  V30 4 1 2 3
M  V30 5 1 3 4
M  V30 6 1 4 11
M  V30 7 1 4 5
M  V30 8 1 4 42
M  V30 9 1 5 8
M  V30 10 1 5 6
M  V30 11 1 6 7
M  V30 12 1 7 8
M  V30 13 1 7 22
M  V30 14 1 8 9
M  V30 15 1 8 12
M  V30 16 1 9 10
M  V30 17 1 9 11
M  V30 18 1 12 13
M  V30 19 1 13 14
M  V30 20 2 14 15
M  V30 21 1 14 16
M  V30 22 1 16 21
M  V30 23 2 16 17
M  V30 24 1 17 18
M  V30 25 2 18 19
M  V30 26 1 19 20
M  V30 27 2 20 21
M  V30 28 1 22 23
M  V30 29 1 23 28
M  V30 30 1 23 24
M  V30 31 1 24 25
M  V30 32 1 24 41
M  V30 33 1 25 26
M  V30 34 1 25 40
M  V30 35 1 26 27
M  V30 36 1 26 39
M  V30 37 1 27 28
M  V30 38 1 27 29
M  V30 39 1 29 30
M  V30 40 1 30 31
M  V30 41 2 31 32
M  V30 42 1 31 33
M  V30 43 1 33 38
M  V30 44 2 33 34
M  V30 45 1 34 35
M  V30 46 2 35 36
M  V30 47 1 36 37
M  V30 48 2 37 38
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