CAS号:36948-77-3-千层纸素A-7葡萄糖苷 - Oroxylin 7-O-glucoside-科华智慧

1. 主信息

英文名:	Oroxylin 7-O-glucoside
中文名:	千层纸素A-7葡萄糖苷
CAS编号:	36948-77-3
化学分子式：	C₂₂H₂₂O₁₀
化学分子量：	446.4 g/mol
SMILES：	COC1=C(C=C2C(=C1O)C(=O)C=C(O2)C3=CC=CC=C3)OC4C(C(C(C(O4)CO)O)O)O
来源：	-
结构类型：	-
其它名称或标识：	-

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%	1600	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 54 57 0 1 0 0 0 0 0999 V2000 2.6529 -1.3530 0.6449 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3354 0.9477 0.8690 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6038 -0.8415 -0.3529 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2908 -3.3532 -0.9215 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7052 1.3966 -0.6110 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3154 -3.7482 0.4731 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2067 -0.2667 0.2212 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7818 3.5536 0.1199 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7527 4.2811 -0.5832 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2251 3.5114 -0.9135 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2048 -0.9642 -0.6143 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7448 -2.3272 -0.0968 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4556 0.1731 0.0803 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2176 -2.4262 -0.1104 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9473 -0.0756 0.0844 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7307 -3.7317 0.5105 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0646 1.3118 0.5165 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7824 2.6253 0.1384 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0488 0.3557 0.5381 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2506 0.7163 0.1808 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5306 2.0285 -0.1966 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5164 2.9887 -0.2198 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9090 2.3809 -0.5696 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5090 0.0641 -0.1212 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9012 1.2887 -0.5071 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4544 -1.0679 -0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0039 4.2876 1.3216 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5639 -0.9972 0.7938 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2380 -2.2079 -0.8226 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4570 -2.0666 0.8624 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1309 -3.2772 -0.7542 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2404 -3.2066 0.0884 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0912 -0.9009 -1.7028 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1290 -2.4847 0.9185 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8247 0.3074 1.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8279 -2.3730 -1.1362 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5602 -0.0262 -0.9443 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0372 -3.8028 1.5594 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1068 -4.6016 -0.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7359 -0.8765 0.6099 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9451 -3.2305 -1.8221 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3800 1.3000 -1.5223 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0272 -4.5845 0.8770 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2471 -0.6661 0.8471 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9242 1.5208 -0.7819 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6877 4.4112 -0.8022 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1103 4.8561 1.5981 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2876 3.6147 2.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8240 4.9894 1.1474 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7472 -0.1193 1.4086 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3793 -2.2784 -1.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3202 -2.0122 1.5191 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9627 -4.1648 -1.3571 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9355 -4.0394 0.1418 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 15 1 0 0 0 0 2 17 1 0 0 0 0 3 11 1 0 0 0 0 3 40 1 0 0 0 0 4 12 1 0 0 0 0 4 41 1 0 0 0 0 5 13 1 0 0 0 0 5 42 1 0 0 0 0 6 16 1 0 0 0 0 6 43 1 0 0 0 0 7 20 1 0 0 0 0 7 24 1 0 0 0 0 8 18 1 0 0 0 0 8 27 1 0 0 0 0 9 22 1 0 0 0 0 9 46 1 0 0 0 0 10 23 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 14 16 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 22 1 0 0 0 0 19 20 2 0 0 0 0 19 44 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 25 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 45 1 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 28 30 1 0 0 0 0 28 50 1 0 0 0 0 29 31 2 0 0 0 0 29 51 1 0 0 0 0 30 32 2 0 0 0 0 30 52 1 0 0 0 0 31 32 1 0 0 0 0 31 53 1 0 0 0 0 32 54 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

5-hydroxy-6-methoxy-2-phenyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

4.2 InChl

InChI=1S/C22H22O10/c1-29-21-14(31-22-20(28)19(27)17(25)15(9-23)32-22)8-13-16(18(21)26)11(24)7-12(30-13)10-5-3-2-4-6-10/h2-8,15,17,19-20,22-23,25-28H,9H2,1H3/t15-,17-,19+,20-,22-/m1/s1

4.3 InChlKey

RQZJKRNQAPBBAP-IWLDQSELSA-N

4.4 Canonical SMILES

COC1=C(C=C2C(=C1O)C(=O)C=C(O2)C3=CC=CC=C3)OC4C(C(C(C(O4)CO)O)O)O

4.5 lsomeric SMILES

COC1=C(C=C2C(=C1O)C(=O)C=C(O2)C3=CC=CC=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 35 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 1.73205 3 0 0
M  V30 2 O 0.866025 3.5 0 0
M  V30 3 C -1.33227e-15 3 0 0
M  V30 4 C -1.33227e-15 2 0 0
M  V30 5 C -0.866025 1.5 0 0
M  V30 6 C -1.73205 2 0 0
M  V30 7 C -1.73205 3 0 0
M  V30 8 C -0.866025 3.5 0 0
M  V30 9 O -0.866025 4.5 0 0
M  V30 10 C -2.59808 3.5 0 0
M  V30 11 O -2.59808 4.5 0 0
M  V30 12 C -3.4641 3 0 0
M  V30 13 C -3.4641 2 0 0
M  V30 14 O -2.59808 1.5 0 0
M  V30 15 C -4.33013 1.5 0 0
M  V30 16 C -4.33013 0.5 0 0
M  V30 17 C -5.19615 -0 0 0
M  V30 18 C -6.06218 0.5 0 0
M  V30 19 C -6.06218 1.5 0 0
M  V30 20 C -5.19615 2 0 0
M  V30 21 O 0.866025 1.5 0 0
M  V30 22 C 0.866025 0.5 0 0
M  V30 23 C 1.73205 3.33067e-15 0 0
M  V30 24 C 1.73205 -1 0 0
M  V30 25 C 0.866025 -1.5 0 0
M  V30 26 C 1.55431e-15 -1 0 0
M  V30 27 O -0 -0 0 0
M  V30 28 C -0.866025 -1.5 0 0
M  V30 29 O -0.866025 -2.5 0 0
M  V30 30 O 0.866025 -2.5 0 0
M  V30 31 O 2.59808 -1.5 0 0
M  V30 32 O 2.59808 0.5 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 8
M  V30 4 2 3 4
M  V30 5 1 4 5
M  V30 6 1 4 21
M  V30 7 2 5 6
M  V30 8 1 6 14
M  V30 9 1 6 7
M  V30 10 2 7 8
M  V30 11 1 7 10
M  V30 12 1 8 9
M  V30 13 2 10 11
M  V30 14 1 10 12
M  V30 15 2 12 13
M  V30 16 1 13 14
M  V30 17 1 13 15
M  V30 18 1 15 20
M  V30 19 2 15 16
M  V30 20 1 16 17
M  V30 21 2 17 18
M  V30 22 1 18 19
M  V30 23 2 19 20
M  V30 24 1 21 22
M  V30 25 1 22 27
M  V30 26 1 22 23
M  V30 27 1 23 24
M  V30 28 1 23 32
M  V30 29 1 24 25
M  V30 30 1 24 31
M  V30 31 1 25 26
M  V30 32 1 25 30
M  V30 33 1 26 27
M  V30 34 1 26 28
M  V30 35 1 28 29
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