CAS号:39011-91-1-氧化芍药苷 - Oxypaeoniflora-科华智慧

1. 主信息

英文名:	Oxypaeoniflora
中文名:	氧化芍药苷
CAS编号:	39011-91-1
化学分子式：	C₂₃H₂₈O₁₂
化学分子量：	496.5 g/mol
SMILES：	CC12CC3(C4CC1(C4(C(O2)O3)COC(=O)C5=CC=C(C=C5)O)OC6C(C(C(C(O6)CO)O)O)O)O
来源：	牡丹芍药川赤芍
结构类型：	单萜类
其它名称或标识：	oxypaeoniflora oxypaeoniflorin

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%	960	点击购买	2-8℃	现货	-

回顶

3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 63 68 0 1 0 0 0 0 0999 V2000 -1.5040 2.1321 1.8188 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4591 3.8621 0.5377 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5885 -0.1909 0.0465 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4846 3.5695 -0.6861 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2300 1.8194 -0.5244 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5429 -2.2556 0.5659 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8992 -1.4236 -2.0212 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4002 -4.2735 -1.4671 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7228 2.4340 -2.1655 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0662 -5.6225 -0.7942 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8161 -3.4356 1.5641 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3456 -0.5591 2.1606 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1231 2.2304 -0.4948 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6066 0.8092 -0.1047 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4644 2.3638 -1.2622 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3437 1.1368 1.2044 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4073 0.8209 -1.4366 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3376 2.9495 -0.1435 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2755 3.0758 0.7580 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6856 1.8254 0.8593 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1606 2.4082 -1.2561 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5288 -0.0513 2.1265 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9143 -1.4862 -0.4565 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3832 -2.1553 -0.9097 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4621 1.9044 -1.0964 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1447 -3.6072 -1.3246 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9184 -3.5592 0.1181 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6716 -4.3568 -0.2714 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4850 1.2544 -0.2386 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6873 -4.2311 1.2514 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8197 1.2287 -0.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1115 0.6702 0.9717 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7809 0.6187 0.1629 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0727 0.0601 1.7776 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4074 0.0343 1.3732 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4264 2.9568 -2.1809 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8508 0.5110 -2.3297 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3710 0.3044 -1.4396 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4299 3.7237 1.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4122 1.1252 0.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1349 2.2632 1.7597 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3663 3.4729 -1.4205 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1025 1.9204 -2.2364 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1778 -0.8071 1.6793 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9963 0.2719 3.0643 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5720 -0.4972 2.4153 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1816 3.5589 -0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5928 -1.4188 -1.3118 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1393 -2.1012 -0.1173 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3414 -3.6593 -2.3059 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6011 -3.4517 -0.7359 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0484 -4.5471 0.6110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2366 -1.4478 -2.7325 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0697 -4.3018 2.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0295 -5.2308 0.9677 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8657 -4.2271 -0.6146 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6311 -5.4644 -1.5698 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1310 1.6783 -1.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0843 0.6668 1.3252 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2857 -3.8769 2.2923 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8175 0.6056 -0.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7761 -0.3935 2.7194 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2134 -0.4841 1.7278 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 47 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 53 1 0 0 0 0 8 26 1 0 0 0 0 8 56 1 0 0 0 0 9 25 2 0 0 0 0 10 28 1 0 0 0 0 10 57 1 0 0 0 0 11 30 1 0 0 0 0 11 60 1 0 0 0 0 12 35 1 0 0 0 0 12 63 1 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 36 1 0 0 0 0 16 20 1 0 0 0 0 16 22 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 20 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 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 29 1 0 0 0 0 26 28 1 0 0 0 0 26 50 1 0 0 0 0 27 28 1 0 0 0 0 27 30 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 29 31 2 0 0 0 0 29 32 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 31 33 1 0 0 0 0 31 58 1 0 0 0 0 32 34 2 0 0 0 0 32 59 1 0 0 0 0 33 35 2 0 0 0 0 33 61 1 0 0 0 0 34 35 1 0 0 0 0 34 62 1 0 0 0 0

回顶

4. 国际命名与标识

4.1 IUPAC Name

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

4.2 InChl

InChI=1S/C23H28O12/c1-20-8-22(30)13-6-23(20,33-18-16(28)15(27)14(26)12(7-24)32-18)21(13,19(34-20)35-22)9-31-17(29)10-2-4-11(25)5-3-10/h2-5,12-16,18-19,24-28,30H,6-9H2,1H3/t12-,13-,14-,15+,16-,18+,19-,20+,21+,22-,23+/m1/s1

4.3 InChlKey

FCHVXNVDFYXLIL-WRJNSLSBSA-N

4.4 Canonical SMILES

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

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 40 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -2.85759 -1.01761 0 0
M  V30 2 C -1.86975 -0.862159 0 0
M  V30 3 C -2.14283 -0.295104 0 0
M  V30 4 C -1.86975 0.271952 0 0
M  V30 5 C -1.25614 0.412003 0 0
M  V30 6 C -1.96325 -0.295104 0 0
M  V30 7 C -1.25614 -1.00221 0 0
M  V30 8 C -0.549036 -0.295104 0 0
M  V30 9 C -1.12476 -0.725225 0 0
M  V30 10 O -1.42878 -1.16619 0 0
M  V30 11 O -1.78511 -0.441697 0 0
M  V30 12 C 0.428392 -0.0838344 0 0
M  V30 13 O 0.734141 0.868278 0 0
M  V30 14 C 0.0624625 1.60912 0 0
M  V30 15 O -0.914965 1.39785 0 0
M  V30 16 C 0.368212 2.56123 0 0
M  V30 17 C 1.34564 2.7725 0 0
M  V30 18 C 1.65139 3.72461 0 0
M  V30 19 C 0.97971 4.46546 0 0
M  V30 20 C 0.00228252 4.25419 0 0
M  V30 21 C -0.303467 3.30208 0 0
M  V30 22 O 1.28546 5.41757 0 0
M  V30 23 O -0.888936 -1.93235 0 0
M  V30 24 C 0.100192 -2.07941 0 0
M  V30 25 C 0.467399 -3.00955 0 0
M  V30 26 C 1.45653 -3.15661 0 0
M  V30 27 C 2.07845 -2.37353 0 0
M  V30 28 C 1.71124 -1.44339 0 0
M  V30 29 O 0.722113 -1.29633 0 0
M  V30 30 C 2.33316 -0.660306 0 0
M  V30 31 O 1.96595 0.269833 0 0
M  V30 32 O 3.06758 -2.52058 0 0
M  V30 33 O 1.82373 -4.08675 0 0
M  V30 34 O -0.154521 -3.79263 0 0
M  V30 35 O -2.21901 1.20898 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 35
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 34
M  V30 34 1 26 27
M  V30 35 1 26 33
M  V30 36 1 27 28
M  V30 37 1 27 32
M  V30 38 1 28 29
M  V30 39 1 28 30
M  V30 40 1 30 31
M  V30 END BOND
M  V30 END CTAB
M  END

回顶

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

回顶

6. 相关药材

中文名称	英文名称	拉丁文名称
白及	Bletilla Striata (Thunb.Ex A.Murray)Rchb.F.	-
白毛藤	Herba Solani Lyrati	-
白芍	White peony root	Radix Paeoniae Alba
冰片	Borneol	Borneolum syntheticum
苍术	Rhizome of Swordlike Atractylodes	Rhizoma Atractylodis
草芍药	Obovate Peony	Paeonia obovata
赤芍	Red Peony root	Radix Paeoniae Rubra
川赤芍	Veitch Peony	Paeonia veitchii
辣椒	Hot pepper	fructus Capsici
两面针	Shinyleaf Pricklyash Root	Radix Zanthoxyli

回顶

7. 相关靶点

基因靶点

靶点位置

参考文献

回顶

8. 相关疾病

疾病名称

疾病类型