CAS号:72896-40-3-苯甲酰氧化芍药苷 - Benzoyloxypaeoniflorin-科华智慧

1. 主信息

英文名:	Benzoyloxypaeoniflorin
中文名:	苯甲酰氧化芍药苷
CAS编号:	72896-40-3
化学分子式：	C₃₀H₃₂O₁₃
化学分子量：	600.6 g/mol
SMILES：	CC12CC3(C4CC1(C4(C(O2)O3)COC(=O)C5=CC=C(C=C5)O)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：	alpha-benzoyloxypaeoniflorin benzoyloxy-paeoniflorin benzoyloxypaeoniflorin beta-benzoyloxypaeoniflorin

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≥95%	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 75 81 0 1 0 0 0 0 0999 V2000 2.3330 1.6548 -1.4329 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4815 3.0987 -1.6151 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8957 0.9287 1.4880 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5024 5.3122 -0.7284 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4186 1.1159 0.6509 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3665 -0.5628 -0.2264 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1519 -0.6515 2.1364 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7676 -3.4759 1.3908 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1198 -0.6992 1.8810 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9036 -3.6881 -1.3595 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6231 -2.4579 -1.2559 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5038 1.7292 -0.4709 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9813 -1.6640 -2.7033 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8288 1.8702 0.3555 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2800 2.0663 0.8668 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6125 3.3650 0.7079 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9610 2.4925 -0.4444 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7000 3.1657 1.7997 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0160 4.0003 -0.6303 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9300 1.8109 -1.1591 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5557 3.9515 -0.7626 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0646 0.8448 0.9955 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4638 2.2995 -0.4546 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4153 -0.0572 0.5963 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0244 -1.1786 1.4377 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3468 0.2625 1.1634 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4718 -2.3500 0.5630 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8266 -1.5394 -1.1623 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3727 -2.7599 -0.4174 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7129 0.6514 0.7307 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6493 -1.9061 -2.0604 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7799 0.3722 1.5598 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8730 1.2800 -0.4872 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0633 0.7374 1.1531 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1563 1.6453 -0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2516 1.3741 -0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6552 -2.2648 -1.6914 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6326 -2.8876 -0.7633 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9792 -2.7889 -1.0486 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1644 -3.5462 0.3551 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8975 -3.3741 -0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0828 -4.1316 1.2266 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4494 -4.0454 0.9605 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3858 3.6250 1.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3211 2.7951 2.7594 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3431 4.0262 2.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3534 1.0208 -1.6460 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8413 4.2168 -1.7883 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0308 4.6719 -0.0871 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0277 0.8761 2.0877 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1824 -0.1690 0.6694 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8117 1.5958 -1.2195 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9407 3.2425 -0.7591 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9076 2.1103 0.5287 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3661 5.3380 -0.2937 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2428 0.2502 -0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3069 -1.5196 2.1945 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4007 -2.1008 0.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6037 -1.0961 -1.7992 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5795 -3.2751 0.1372 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5432 -1.3804 2.6476 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3056 -1.0016 -2.5748 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9445 -2.6438 -2.8139 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0365 -4.2047 0.8056 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6128 -3.2424 -1.8533 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6456 -0.1208 2.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0386 1.4892 -1.1501 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9125 0.5234 1.7963 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2901 2.1375 -1.8536 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4483 2.1575 -1.3424 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3454 -2.2682 -1.9281 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1110 -3.6349 0.6007 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9617 -3.3050 -0.3828 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7347 -4.6532 2.1133 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1646 -4.4998 1.6398 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 20 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 3 15 1 0 0 0 0 3 24 1 0 0 0 0 4 19 1 0 0 0 0 4 55 1 0 0 0 0 5 22 1 0 0 0 0 5 26 1 0 0 0 0 6 24 1 0 0 0 0 6 28 1 0 0 0 0 7 25 1 0 0 0 0 7 61 1 0 0 0 0 8 27 1 0 0 0 0 8 64 1 0 0 0 0 9 26 2 0 0 0 0 10 29 1 0 0 0 0 10 65 1 0 0 0 0 11 31 1 0 0 0 0 11 37 1 0 0 0 0 12 36 1 0 0 0 0 12 70 1 0 0 0 0 13 37 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 20 1 0 0 0 0 14 22 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 44 1 0 0 0 0 17 21 1 0 0 0 0 17 23 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 21 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 24 25 1 0 0 0 0 24 56 1 0 0 0 0 25 27 1 0 0 0 0 25 57 1 0 0 0 0 26 30 1 0 0 0 0 27 29 1 0 0 0 0 27 58 1 0 0 0 0 28 29 1 0 0 0 0 28 31 1 0 0 0 0 28 59 1 0 0 0 0 29 60 1 0 0 0 0 30 32 2 0 0 0 0 30 33 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 32 34 1 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 36 2 0 0 0 0 34 68 1 0 0 0 0 35 36 1 0 0 0 0 35 69 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 39 41 1 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 43 2 0 0 0 0 41 73 1 0 0 0 0 42 43 1 0 0 0 0 42 74 1 0 0 0 0 43 75 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

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

4.2 InChl

InChI=1S/C30H32O13/c1-27-13-29(37)19-11-30(27,28(19,26(42-27)43-29)14-39-24(36)16-7-9-17(31)10-8-16)41-25-22(34)21(33)20(32)18(40-25)12-38-23(35)15-5-3-2-4-6-15/h2-10,18-22,25-26,31-34,37H,11-14H2,1H3/t18-,19-,20-,21+,22-,25+,26-,27+,28+,29-,30+/m1/s1

4.3 InChlKey

VIWQCBZFJFSCLC-HRCYFWENSA-N

4.4 Canonical SMILES

CC12CC3(C4CC1(C4(C(O2)O3)COC(=O)C5=CC=C(C=C5)O)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=C(C=C5)O)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 43 49 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -3.60655 -1.19409 0 0
M  V30 2 C -2.61871 -1.03864 0 0
M  V30 3 C -2.89179 -0.471586 0 0
M  V30 4 C -2.61871 0.0954695 0 0
M  V30 5 C -2.0051 0.235521 0 0
M  V30 6 C -2.71221 -0.471586 0 0
M  V30 7 C -2.0051 -1.17869 0 0
M  V30 8 C -1.298 -0.471586 0 0
M  V30 9 C -1.87372 -0.901707 0 0
M  V30 10 O -2.17775 -1.34267 0 0
M  V30 11 O -2.53407 -0.618179 0 0
M  V30 12 C -0.320569 -0.260317 0 0
M  V30 13 O -0.0148198 0.691795 0 0
M  V30 14 C -0.686498 1.43264 0 0
M  V30 15 O -1.66393 1.22137 0 0
M  V30 16 C -0.380749 2.38475 0 0
M  V30 17 C 0.596679 2.59602 0 0
M  V30 18 C 0.902428 3.54813 0 0
M  V30 19 C 0.23075 4.28897 0 0
M  V30 20 C -0.746678 4.0777 0 0
M  V30 21 C -1.05243 3.12559 0 0
M  V30 22 O 0.536499 5.24109 0 0
M  V30 23 O -1.6379 -2.10883 0 0
M  V30 24 C -0.648769 -2.25589 0 0
M  V30 25 C -0.281561 -3.18603 0 0
M  V30 26 C 0.707566 -3.33309 0 0
M  V30 27 C 1.32949 -2.55001 0 0
M  V30 28 C 0.96228 -1.61987 0 0
M  V30 29 O -0.0268482 -1.47281 0 0
M  V30 30 C 1.5842 -0.836789 0 0
M  V30 31 O 1.21699 0.0933505 0 0
M  V30 32 C 1.83891 0.876431 0 0
M  V30 33 O 1.47171 1.80657 0 0
M  V30 34 C 2.82804 0.729372 0 0
M  V30 35 C 3.19525 -0.200767 0 0
M  V30 36 C 4.18438 -0.347826 0 0
M  V30 37 C 4.8063 0.435255 0 0
M  V30 38 C 4.43909 1.36539 0 0
M  V30 39 C 3.44996 1.51245 0 0
M  V30 40 O 2.31861 -2.69707 0 0
M  V30 41 O 1.07477 -4.26323 0 0
M  V30 42 O -0.903482 -3.96911 0 0
M  V30 43 O -2.96797 1.03249 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 43
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 23
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 1 19 22
M  V30 28 2 20 21
M  V30 29 1 23 24
M  V30 30 1 24 29
M  V30 31 1 24 25
M  V30 32 1 25 26
M  V30 33 1 25 42
M  V30 34 1 26 27
M  V30 35 1 26 41
M  V30 36 1 27 28
M  V30 37 1 27 40
M  V30 38 1 28 29
M  V30 39 1 28 30
M  V30 40 1 30 31
M  V30 41 1 31 32
M  V30 42 2 32 33
M  V30 43 1 32 34
M  V30 44 1 34 39
M  V30 45 2 34 35
M  V30 46 1 35 36
M  V30 47 2 36 37
M  V30 48 1 37 38
M  V30 49 2 38 39
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