CAS号:105471-98-5-木通苯乙醇苷B - Calceolarioside B-科华智慧

1. 主信息

英文名:	Calceolarioside B
中文名:	木通苯乙醇苷B
CAS编号:	105471-98-5
化学分子式：	C₂₃H₂₆O₁₁
化学分子量：	478.4 g/mol
SMILES：	C1=CC(=C(C=C1CCOC2C(C(C(C(O2)COC(=O)C=CC3=CC(=C(C=C3)O)O)O)O)O)O)O
来源：	木通三叶木通蕺菜连翘水曲柳
结构类型：	简单苯丙素类
其它名称或标识：	calceolarioside B

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	10mg	HPLC≥98%	640	点击购买	2-8℃，氮气保存	现货	-
科华智慧	20mg	HPLC≥98%	1024	点击购买	2-8℃，氮气保存	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 60 62 0 1 0 0 0 0 0999 V2000 -2.9448 0.3504 -0.5917 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6054 -1.3861 0.8198 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8679 3.8901 -0.7714 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4631 3.1814 1.9671 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3782 0.3858 2.1336 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9458 2.0741 -1.4418 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0307 0.3679 -2.6557 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3913 -3.4827 -1.9296 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5890 -2.5075 0.3816 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1507 0.2481 -0.4423 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0150 1.5629 2.0021 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4577 2.6771 -0.1456 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5106 2.2562 0.8799 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2748 1.5944 -1.2118 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2423 0.8443 1.4009 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9866 -0.1327 0.2533 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1470 1.9395 -2.1793 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7905 -2.4472 -0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9555 -3.6507 0.3193 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4769 -3.3473 0.3325 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0672 1.2221 -1.7843 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7117 -3.5559 -0.8149 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8758 -2.8579 1.4922 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2281 1.5100 -0.9115 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6547 -3.2750 -0.8027 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4905 -2.5773 1.5045 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2558 -2.7857 0.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3549 0.7977 -1.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5772 0.9961 -0.2563 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8026 0.5253 -0.7280 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5090 1.6547 0.9714 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9599 0.7133 0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6662 1.8426 1.7273 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8917 1.3719 1.2554 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5145 2.8819 0.3745 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5196 2.3330 0.4579 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1941 1.4743 -1.8003 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3959 0.8463 2.0979 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9076 -0.2709 -0.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0869 1.1666 -2.9539 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3442 2.8905 -2.6850 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7042 3.7201 -1.2375 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5836 3.1213 2.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1417 0.3760 1.5316 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8519 -2.7187 -0.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4985 -2.1391 -1.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1540 -4.4961 -0.3507 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2574 -3.9752 1.3234 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1825 -3.9353 -1.7187 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4604 -2.6906 2.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1169 2.3148 -0.1944 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9460 -2.1957 2.4143 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4161 0.0171 -1.8097 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8091 -3.8211 -2.6313 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8254 -2.1647 1.2605 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8600 0.0114 -1.6852 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5747 2.0195 1.3877 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5988 2.3535 2.6841 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0067 -0.1797 -1.3037 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7764 2.0360 2.8177 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 16 1 0 0 0 0 2 16 1 0 0 0 0 2 18 1 0 0 0 0 3 12 1 0 0 0 0 3 42 1 0 0 0 0 4 13 1 0 0 0 0 4 43 1 0 0 0 0 5 15 1 0 0 0 0 5 44 1 0 0 0 0 6 17 1 0 0 0 0 6 21 1 0 0 0 0 7 21 2 0 0 0 0 8 25 1 0 0 0 0 8 54 1 0 0 0 0 9 27 1 0 0 0 0 9 55 1 0 0 0 0 10 32 1 0 0 0 0 10 59 1 0 0 0 0 11 34 1 0 0 0 0 11 60 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 13 15 1 0 0 0 0 13 36 1 0 0 0 0 14 17 1 0 0 0 0 14 37 1 0 0 0 0 15 16 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 19 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 20 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 22 49 1 0 0 0 0 23 26 2 0 0 0 0 23 50 1 0 0 0 0 24 28 2 0 0 0 0 24 51 1 0 0 0 0 25 27 2 0 0 0 0 26 27 1 0 0 0 0 26 52 1 0 0 0 0 28 29 1 0 0 0 0 28 53 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 56 1 0 0 0 0 31 33 2 0 0 0 0 31 57 1 0 0 0 0 32 34 2 0 0 0 0 33 34 1 0 0 0 0 33 58 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

[(2R,3S,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

4.2 InChl

InChI=1S/C23H26O11/c24-14-4-1-12(9-16(14)26)3-6-19(28)33-11-18-20(29)21(30)22(31)23(34-18)32-8-7-13-2-5-15(25)17(27)10-13/h1-6,9-10,18,20-27,29-31H,7-8,11H2/b6-3+/t18-,20-,21+,22-,23-/m1/s1

4.3 InChlKey

LFKQVVDFNHDYNK-FOXCETOMSA-N

4.4 Canonical SMILES

C1=CC(=C(C=C1CCOC2C(C(C(C(O2)COC(=O)C=CC3=CC(=C(C=C3)O)O)O)O)O)O)O

4.5 lsomeric SMILES

C1=CC(=C(C=C1CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 36 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 6.9282 -3 0 0
M  V30 2 C 6.9282 -4 0 0
M  V30 3 C 6.06218 -4.5 0 0
M  V30 4 C 5.19615 -4 0 0
M  V30 5 C 5.19615 -3 0 0
M  V30 6 C 6.06218 -2.5 0 0
M  V30 7 C 6.06218 -1.5 0 0
M  V30 8 C 6.9282 -1 0 0
M  V30 9 O 6.9282 1.11022e-14 0 0
M  V30 10 C 6.06218 0.5 0 0
M  V30 11 C 6.06218 1.5 0 0
M  V30 12 C 5.19615 2 0 0
M  V30 13 C 4.33013 1.5 0 0
M  V30 14 C 4.33013 0.5 0 0
M  V30 15 O 5.19615 8.88178e-15 0 0
M  V30 16 C 3.4641 7.77156e-15 0 0
M  V30 17 O 2.59808 0.5 0 0
M  V30 18 C 1.73205 3.66374e-15 0 0
M  V30 19 O 0.866025 0.5 0 0
M  V30 20 C 1.73205 -1 0 0
M  V30 21 C 0.866025 -1.5 0 0
M  V30 22 C 6.10623e-16 -1 0 0
M  V30 23 C -0.866025 -1.5 0 0
M  V30 24 C -1.73205 -1 0 0
M  V30 25 C -1.73205 -3.55271e-15 0 0
M  V30 26 C -0.866025 0.5 0 0
M  V30 27 C 0 -0 0 0
M  V30 28 O -2.59808 0.5 0 0
M  V30 29 O -2.59808 -1.5 0 0
M  V30 30 O 3.4641 2 0 0
M  V30 31 O 5.19615 3 0 0
M  V30 32 O 6.9282 2 0 0
M  V30 33 O 4.33013 -4.5 0 0
M  V30 34 O 6.06218 -5.5 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 34
M  V30 6 1 4 5
M  V30 7 1 4 33
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 9 10
M  V30 13 1 10 15
M  V30 14 1 10 11
M  V30 15 1 11 12
M  V30 16 1 11 32
M  V30 17 1 12 13
M  V30 18 1 12 31
M  V30 19 1 13 14
M  V30 20 1 13 30
M  V30 21 1 14 15
M  V30 22 1 14 16
M  V30 23 1 16 17
M  V30 24 1 17 18
M  V30 25 2 18 19
M  V30 26 1 18 20
M  V30 27 2 20 21
M  V30 28 1 21 22
M  V30 29 1 22 27
M  V30 30 2 22 23
M  V30 31 1 23 24
M  V30 32 2 24 25
M  V30 33 1 24 29
M  V30 34 1 25 26
M  V30 35 1 25 28
M  V30 36 2 26 27
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
长叶车前	Buckhorn Plantain	Plantago lanceolata
车前草	all-grass of Rippleseed plantain	Herba Plantaginis
车前子	seed of Asiatic pantain	Semen Plantaginis
臭梧桐	Glorybower leaf, Clerodendron leaf	Folium Clerodentri trichotomi
花白蜡树	Flowering Ash	Fraxinus ornus
木通	Akebia, Clematis stem	Caulis Aristolochiae seu Clematis

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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