CAS号:39011-90-0-芍药内酯苷 - Albiflorin-科华智慧

1. 主信息

英文名:	Albiflorin
中文名:	芍药内酯苷
CAS编号:	39011-90-0
化学分子式：	C₂₃H₂₈O₁₁
化学分子量：	480.5 g/mol
SMILES：	CC12CC(C3CC1(C3(C(=O)O2)COC(=O)C4=CC=CC=C4)OC5C(C(C(C(O5)CO)O)O)O)O
来源：	芍药川赤芍
结构类型：	单萜类
其它名称或标识：	albiflorin

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%	640	点击购买	2-8℃	现货	-
科华智慧	100mg	HPLC≥98%	1920	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 62 66 0 1 0 0 0 0 0999 V2000 -0.6022 2.6416 1.7704 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4034 -0.0530 0.1231 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7730 4.9282 -0.0904 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9741 1.1113 -0.5577 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2242 3.8346 1.0925 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4124 -1.2382 0.1779 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9338 -2.4016 -0.7160 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4374 -4.8388 0.2116 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2437 -4.7448 -0.4748 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5047 0.9843 -2.2726 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1294 -0.9712 -0.1426 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0092 1.2222 -0.1369 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0507 2.3779 -0.5014 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2565 2.9313 -1.3483 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6400 1.8745 1.1119 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6478 1.4391 -1.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3175 3.6925 -0.5420 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7617 2.8436 0.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3094 3.0634 0.8363 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1714 2.0015 -1.3169 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1793 0.8506 2.1028 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1048 -1.1862 -0.3879 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3102 -2.4382 -0.0170 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0682 -3.7105 -0.3962 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1786 -2.3396 -0.3132 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5160 -3.6584 0.0918 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1191 0.6762 -1.1556 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5856 -2.2142 0.2625 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8644 -0.2465 -0.2624 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0685 -0.8077 -0.6879 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3611 -0.5517 1.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7691 -1.6743 0.1511 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0619 -1.4183 1.8412 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2659 -1.9795 1.4156 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9811 3.4523 -2.2716 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7197 1.2312 -1.6173 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1579 0.9417 -2.3819 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1815 3.9269 -1.1735 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0664 3.4879 1.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6360 2.2537 0.3623 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7514 2.9028 -1.5518 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9119 1.5219 -2.2668 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4279 0.1044 2.3805 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0797 0.3507 1.7406 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4527 1.3525 3.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1686 -1.1020 -1.4792 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4734 5.3975 0.3941 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0712 -2.4371 1.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0264 -3.8836 -1.4780 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2506 -2.2532 -1.4061 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5420 -3.7802 1.1816 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7444 -2.3940 -1.6697 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5608 -2.2258 1.3573 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2387 -3.0164 -0.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4419 -4.7054 1.1748 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2383 -4.6383 -1.4414 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0202 -0.9086 0.2419 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4776 -0.5828 -1.6692 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4278 -0.1380 1.3736 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7065 -2.1115 -0.1801 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6701 -1.6568 2.8257 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8113 -2.6543 2.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 19 1 0 0 0 0 2 12 1 0 0 0 0 2 22 1 0 0 0 0 3 17 1 0 0 0 0 3 47 1 0 0 0 0 4 20 1 0 0 0 0 4 27 1 0 0 0 0 5 19 2 0 0 0 0 6 22 1 0 0 0 0 6 25 1 0 0 0 0 7 23 1 0 0 0 0 7 52 1 0 0 0 0 8 24 1 0 0 0 0 8 55 1 0 0 0 0 9 26 1 0 0 0 0 9 56 1 0 0 0 0 10 27 2 0 0 0 0 11 28 1 0 0 0 0 11 57 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 35 1 0 0 0 0 15 18 1 0 0 0 0 15 21 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 23 1 0 0 0 0 22 46 1 0 0 0 0 23 24 1 0 0 0 0 23 48 1 0 0 0 0 24 26 1 0 0 0 0 24 49 1 0 0 0 0 25 26 1 0 0 0 0 25 28 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 27 29 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 30 58 1 0 0 0 0 31 33 2 0 0 0 0 31 59 1 0 0 0 0 32 34 2 0 0 0 0 32 60 1 0 0 0 0 33 34 1 0 0 0 0 33 61 1 0 0 0 0 34 62 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

[(1R,3R,4R,6S,9S)-4-hydroxy-6-methyl-8-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-oxatricyclo[4.3.0.03,9]nonan-9-yl]methyl benzoate

4.2 InChl

InChI=1S/C23H28O11/c1-21-8-13(25)12-7-23(21,33-19-17(28)16(27)15(26)14(9-24)32-19)22(12,20(30)34-21)10-31-18(29)11-5-3-2-4-6-11/h2-6,12-17,19,24-28H,7-10H2,1H3/t12-,13+,14+,15+,16-,17+,19-,21-,22-,23-/m0/s1

4.3 InChlKey

QQUHMASGPODSIW-ICECTASOSA-N

4.4 Canonical SMILES

CC12CC(C3CC1(C3(C(=O)O2)COC(=O)C4=CC=CC=C4)OC5C(C(C(C(O5)CO)O)O)O)O

4.5 lsomeric SMILES

C[C@]12C[C@H]([C@@H]3C[C@]1([C@@]3(C(=O)O2)COC(=O)C4=CC=CC=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 38 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -1.87795 -1.66085 0 0
M  V30 2 C -1.72891 -0.672014 0 0
M  V30 3 C -2.00199 -0.104959 0 0
M  V30 4 C -1.72891 0.462097 0 0
M  V30 5 C -1.1153 0.602148 0 0
M  V30 6 C -1.82241 -0.104959 0 0
M  V30 7 C -1.1153 -0.812065 0 0
M  V30 8 C -0.408196 -0.104959 0 0
M  V30 9 C -0.492832 -0.818607 0 0
M  V30 10 O 0.308282 -1.41712 0 0
M  V30 11 O -1.15319 -1.10214 0 0
M  V30 12 C 0.494685 0.324931 0 0
M  V30 13 O 0.57383 1.32179 0 0
M  V30 14 C -0.249906 1.88877 0 0
M  V30 15 O -1.15279 1.45888 0 0
M  V30 16 C -0.170761 2.88563 0 0
M  V30 17 C 0.732121 3.31552 0 0
M  V30 18 C 0.811266 4.31238 0 0
M  V30 19 C -0.0124704 4.87936 0 0
M  V30 20 C -0.915352 4.44947 0 0
M  V30 21 C -0.994497 3.4526 0 0
M  V30 22 O -0.748096 -1.7422 0 0
M  V30 23 C 0.241032 -1.88926 0 0
M  V30 24 C 0.608239 -2.8194 0 0
M  V30 25 C 1.59737 -2.96646 0 0
M  V30 26 C 2.21929 -2.18338 0 0
M  V30 27 C 1.85208 -1.25324 0 0
M  V30 28 O 0.862953 -1.10618 0 0
M  V30 29 C 2.474 -0.470161 0 0
M  V30 30 O 2.10679 0.459978 0 0
M  V30 31 O 3.20842 -2.33044 0 0
M  V30 32 O 1.96457 -3.8966 0 0
M  V30 33 O -0.0136811 -3.60248 0 0
M  V30 34 O -2.3524 1.24393 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 11
M  V30 4 1 2 3
M  V30 5 1 3 4
M  V30 6 1 4 5
M  V30 7 1 4 34
M  V30 8 1 5 8
M  V30 9 1 5 6
M  V30 10 1 6 7
M  V30 11 1 7 8
M  V30 12 1 7 22
M  V30 13 1 8 9
M  V30 14 1 8 12
M  V30 15 2 9 10
M  V30 16 1 9 11
M  V30 17 1 12 13
M  V30 18 1 13 14
M  V30 19 2 14 15
M  V30 20 1 14 16
M  V30 21 1 16 21
M  V30 22 2 16 17
M  V30 23 1 17 18
M  V30 24 2 18 19
M  V30 25 1 19 20
M  V30 26 2 20 21
M  V30 27 1 22 23
M  V30 28 1 23 28
M  V30 29 1 23 24
M  V30 30 1 24 25
M  V30 31 1 24 33
M  V30 32 1 25 26
M  V30 33 1 25 32
M  V30 34 1 26 27
M  V30 35 1 26 31
M  V30 36 1 27 28
M  V30 37 1 27 29
M  V30 38 1 29 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

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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