CAS号:178895-25-5-异迷迭香酸苷 - Salviaflaside-科华智慧

1. 主信息

英文名:	Salviaflaside
中文名:	异迷迭香酸苷
CAS编号:	178895-25-5
化学分子式：	C₂₄H₂₆O₁₃
化学分子量：	522.5 g/mol
SMILES：	C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)O)OC3C(C(C(C(O3)CO)O)O)O)O)O
来源：	-
结构类型：	其他苯丙素类
其它名称或标识：	salviaflaside

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	5mg	HPLC≥98%	2240	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 63 65 0 1 0 0 0 0 0999 V2000 2.8461 1.2806 -0.0705 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9417 3.8165 2.3344 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3334 3.2642 0.8079 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9934 -0.3535 -1.2776 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4006 0.4367 -0.0174 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4070 1.8788 1.0469 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4029 -2.7047 -1.7504 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5978 -0.9752 1.1372 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3811 -1.6712 3.3029 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0786 2.6959 -2.6188 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8256 -3.0996 0.2583 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6278 2.3896 -3.6841 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1442 -1.9600 3.5600 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9689 3.0674 1.1222 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2933 2.3098 1.0259 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7854 2.0972 1.1003 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2739 1.3059 -0.1270 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0061 0.4522 -0.0997 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4505 2.8353 1.0774 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3732 -1.5690 -1.1814 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0212 -1.6253 -0.8431 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0819 -2.7465 -1.4204 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3778 -2.8590 -0.7433 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4385 -3.9800 -1.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0865 -4.0363 -0.9823 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0318 -2.9176 -0.3901 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4747 0.4823 1.5208 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9814 -0.9662 1.5040 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7788 0.9924 0.1325 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7239 -1.9327 0.2247 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7808 1.6171 -0.6154 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0580 0.8387 -0.4021 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1634 -2.1086 0.5225 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0925 -1.5870 2.8820 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0616 2.0878 -1.8981 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3390 1.3098 -1.6846 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3410 1.9343 -2.4327 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8923 3.7826 0.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5290 1.8127 1.9742 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7952 1.4425 1.9825 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3666 1.8239 -1.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0162 -0.1993 0.7869 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3620 3.4534 0.1777 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3240 3.4650 1.9632 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9951 3.1898 3.0761 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1612 3.7114 -0.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3355 -0.0364 0.8297 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4324 2.3693 1.0247 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4774 -0.6970 -0.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9788 -4.9050 -1.5038 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6024 -5.0072 -0.9078 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5411 -3.8426 -0.6525 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7249 1.1356 1.9871 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3802 0.5885 2.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7264 -3.6130 -1.8777 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5776 -1.5712 0.8087 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2694 -0.9983 0.5337 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7836 1.7352 -0.1981 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8431 0.3517 0.1701 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3396 1.1830 -2.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4479 -2.0651 4.1988 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2620 2.7122 -2.0907 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5595 2.1964 -3.8856 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 18 1 0 0 0 0 2 14 1 0 0 0 0 2 45 1 0 0 0 0 3 15 1 0 0 0 0 3 46 1 0 0 0 0 4 18 1 0 0 0 0 4 20 1 0 0 0 0 5 17 1 0 0 0 0 5 47 1 0 0 0 0 6 19 1 0 0 0 0 6 48 1 0 0 0 0 7 22 1 0 0 0 0 7 55 1 0 0 0 0 8 28 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 9 61 1 0 0 0 0 10 35 1 0 0 0 0 10 62 1 0 0 0 0 11 33 2 0 0 0 0 12 37 1 0 0 0 0 12 63 1 0 0 0 0 13 34 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 38 1 0 0 0 0 15 17 1 0 0 0 0 15 39 1 0 0 0 0 16 19 1 0 0 0 0 16 40 1 0 0 0 0 17 18 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 2 0 0 0 0 21 49 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 24 25 2 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 26 30 2 0 0 0 0 26 52 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 28 34 1 0 0 0 0 28 56 1 0 0 0 0 29 31 2 0 0 0 0 29 32 1 0 0 0 0 30 33 1 0 0 0 0 30 57 1 0 0 0 0 31 35 1 0 0 0 0 31 58 1 0 0 0 0 32 36 2 0 0 0 0 32 59 1 0 0 0 0 35 37 2 0 0 0 0 36 37 1 0 0 0 0 36 60 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxypropanoic acid

4.2 InChl

InChI=1S/C24H26O13/c25-10-18-20(30)21(31)22(32)24(37-18)36-16-8-11(1-5-14(16)27)3-6-19(29)35-17(23(33)34)9-12-2-4-13(26)15(28)7-12/h1-8,17-18,20-22,24-28,30-32H,9-10H2,(H,33,34)/b6-3+/t17-,18-,20-,21+,22-,24-/m1/s1

4.3 InChlKey

DSMWJDJWYGMEBO-PRFRQLEPSA-N

4.4 Canonical SMILES

C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)O)OC3C(C(C(C(O3)CO)O)O)O)O)O

4.5 lsomeric SMILES

C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 39 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -6.06218 -3.5 0 0
M  V30 2 C -6.06218 -4.5 0 0
M  V30 3 C -6.9282 -5 0 0
M  V30 4 C -7.79423 -4.5 0 0
M  V30 5 C -7.79423 -3.5 0 0
M  V30 6 C -6.9282 -3 0 0
M  V30 7 C -6.9282 -2 0 0
M  V30 8 C -6.06218 -1.5 0 0
M  V30 9 C -5.19615 -2 0 0
M  V30 10 O -5.19615 -3 0 0
M  V30 11 O -4.33013 -1.5 0 0
M  V30 12 O -6.06218 -0.5 0 0
M  V30 13 C -5.19615 1.5099e-14 0 0
M  V30 14 O -4.33013 -0.5 0 0
M  V30 15 C -5.19615 1 0 0
M  V30 16 C -4.33013 1.5 0 0
M  V30 17 C -3.4641 1 0 0
M  V30 18 C -2.59808 1.5 0 0
M  V30 19 C -1.73205 1 0 0
M  V30 20 C -1.73205 6.21725e-15 0 0
M  V30 21 C -2.59808 -0.5 0 0
M  V30 22 C -3.4641 9.54792e-15 0 0
M  V30 23 O -0.866025 -0.5 0 0
M  V30 24 O -0.866025 1.5 0 0
M  V30 25 C 1.88738e-15 1 0 0
M  V30 26 C 0.866025 1.5 0 0
M  V30 27 C 1.73205 1 0 0
M  V30 28 C 1.73205 -3.33067e-15 0 0
M  V30 29 C 0.866025 -0.5 0 0
M  V30 30 O 0 -0 0 0
M  V30 31 C 0.866025 -1.5 0 0
M  V30 32 O 1.73205 -2 0 0
M  V30 33 O 2.59808 -0.5 0 0
M  V30 34 O 2.59808 1.5 0 0
M  V30 35 O 0.866025 2.5 0 0
M  V30 36 O -8.66025 -5 0 0
M  V30 37 O -6.9282 -6 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 6
M  V30 2 2 1 2
M  V30 3 1 2 3
M  V30 4 2 3 4
M  V30 5 1 3 37
M  V30 6 1 4 5
M  V30 7 1 4 36
M  V30 8 2 5 6
M  V30 9 1 6 7
M  V30 10 1 7 8
M  V30 11 1 8 9
M  V30 12 1 8 12
M  V30 13 2 9 10
M  V30 14 1 9 11
M  V30 15 1 12 13
M  V30 16 2 13 14
M  V30 17 1 13 15
M  V30 18 2 15 16
M  V30 19 1 16 17
M  V30 20 1 17 22
M  V30 21 2 17 18
M  V30 22 1 18 19
M  V30 23 2 19 20
M  V30 24 1 19 24
M  V30 25 1 20 21
M  V30 26 1 20 23
M  V30 27 2 21 22
M  V30 28 1 24 25
M  V30 29 1 25 30
M  V30 30 1 25 26
M  V30 31 1 26 27
M  V30 32 1 26 35
M  V30 33 1 27 28
M  V30 34 1 27 34
M  V30 35 1 28 29
M  V30 36 1 28 33
M  V30 37 1 29 30
M  V30 38 1 29 31
M  V30 39 1 31 32
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