CAS号:126771-28-6-海波拉亭-7-O-β-D-吡喃木糖苷 - Hypoletin-7-O-|A-D-xylopyranoside-科华智慧

1. 主信息

英文名:	Hypoletin-7-O-\|A-D-xylopyranoside
中文名:	海波拉亭-7-O-β-D-吡喃木糖苷
CAS编号:	126771-28-6
化学分子式：	C₂₀H₁₈O₁₁
化学分子量：	434.3 g/mol
SMILES：	C1C(C(C(C(O1)OC2=C(C3=C(C(=C2)O)C(=O)C=C(O3)C4=CC(=C(C=C4)O)O)O)O)O)O
来源：	-
结构类型：	黄酮类
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)

环境要求

货期

说明

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 49 52 0 1 0 0 0 0 0999 V2000 -3.5445 -0.6923 0.9249 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8562 -0.1225 -1.2324 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1192 -2.1294 -0.5071 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5672 -0.2927 -2.1058 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7942 -1.5221 2.3599 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7910 -0.0263 -0.2044 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4172 -1.4043 -0.9607 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8833 4.0100 0.0196 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6827 3.9728 0.5661 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1916 -2.2985 -1.8635 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5572 -2.5057 0.5487 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2418 -1.1405 0.0330 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0777 -0.9556 -0.9402 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7426 -1.5955 1.4038 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9526 -0.1262 -0.3191 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6000 -0.7094 1.8796 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7443 0.5770 -0.8511 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5144 -0.0670 -0.7129 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6099 0.6612 -0.3231 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8502 1.9459 -0.6006 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5021 2.0283 -0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7273 2.6769 -0.2111 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7038 2.7720 0.3344 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9238 0.6698 0.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9489 1.9863 0.4507 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1392 -0.1642 0.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6018 -0.8478 -0.8446 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8243 -0.2686 1.4904 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7496 -1.6355 -0.7585 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9721 -1.0564 1.5766 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4347 -1.7398 0.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8337 -0.2219 0.1224 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6946 -1.9290 -1.2697 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4141 -2.6404 1.3463 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3018 0.9029 -0.1635 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9387 0.3143 2.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1970 -1.0921 2.8237 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6265 -2.9646 -0.5786 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8887 0.5857 -1.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4405 -1.8333 3.2107 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7998 2.4603 -0.7249 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8505 2.5117 0.7453 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5056 -1.6764 -0.8153 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0703 -0.7664 -1.7904 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0411 4.4105 0.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4764 0.2525 2.3792 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4957 -1.1297 2.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5940 -2.1095 -2.6072 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8955 -2.4583 1.4594 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 15 1 0 0 0 0 2 17 1 0 0 0 0 3 12 1 0 0 0 0 3 38 1 0 0 0 0 4 13 1 0 0 0 0 4 39 1 0 0 0 0 5 14 1 0 0 0 0 5 40 1 0 0 0 0 6 19 1 0 0 0 0 6 24 1 0 0 0 0 7 18 1 0 0 0 0 7 43 1 0 0 0 0 8 22 1 0 0 0 0 8 45 1 0 0 0 0 9 23 2 0 0 0 0 10 29 1 0 0 0 0 10 48 1 0 0 0 0 11 31 1 0 0 0 0 11 49 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 13 15 1 0 0 0 0 13 33 1 0 0 0 0 14 16 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 19 21 2 0 0 0 0 20 22 2 0 0 0 0 20 41 1 0 0 0 0 21 22 1 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 42 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 27 44 1 0 0 0 0 28 30 2 0 0 0 0 28 46 1 0 0 0 0 29 31 2 0 0 0 0 30 31 1 0 0 0 0 30 47 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

2-(3,4-dihydroxyphenyl)-5,8-dihydroxy-7-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one

4.2 InChl

InChI=1S/C20H18O11/c21-8-2-1-7(3-9(8)22)13-4-10(23)15-11(24)5-14(17(27)19(15)30-13)31-20-18(28)16(26)12(25)6-29-20/h1-5,12,16,18,20-22,24-28H,6H2/t12-,16+,18-,20+/m1/s1

4.3 InChlKey

JZTWSAIHBOFVRO-MINVPOHDSA-N

4.4 Canonical SMILES

C1C(C(C(C(O1)OC2=C(C3=C(C(=C2)O)C(=O)C=C(O3)C4=CC(=C(C=C4)O)O)O)O)O)O

4.5 lsomeric SMILES

C1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(C3=C(C(=C2)O)C(=O)C=C(O3)C4=CC(=C(C=C4)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 31 34 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -5.19615 -3 0 0
M  V30 2 C -6.06218 -3.5 0 0
M  V30 3 C -6.9282 -3 0 0
M  V30 4 C -6.9282 -2 0 0
M  V30 5 C -6.06218 -1.5 0 0
M  V30 6 O -5.19615 -2 0 0
M  V30 7 O -6.06218 -0.5 0 0
M  V30 8 C -5.19615 -3.10862e-15 0 0
M  V30 9 C -4.33013 -0.5 0 0
M  V30 10 C -3.4641 -2.88658e-15 0 0
M  V30 11 C -3.4641 1 0 0
M  V30 12 C -4.33013 1.5 0 0
M  V30 13 C -5.19615 1 0 0
M  V30 14 O -4.33013 2.5 0 0
M  V30 15 C -2.59808 1.5 0 0
M  V30 16 O -2.59808 2.5 0 0
M  V30 17 C -1.73205 1 0 0
M  V30 18 C -1.73205 -1.22125e-15 0 0
M  V30 19 O -2.59808 -0.5 0 0
M  V30 20 C -0.866025 -0.5 0 0
M  V30 21 C -0.866025 -1.5 0 0
M  V30 22 C 1.9984e-15 -2 0 0
M  V30 23 C 0.866025 -1.5 0 0
M  V30 24 C 0.866025 -0.5 0 0
M  V30 25 C -0 -0 0 0
M  V30 26 O 1.73205 -2 0 0
M  V30 27 O 1.9984e-15 -3 0 0
M  V30 28 O -4.33013 -1.5 0 0
M  V30 29 O -7.79423 -1.5 0 0
M  V30 30 O -7.79423 -3.5 0 0
M  V30 31 O -6.06218 -4.5 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 6
M  V30 2 1 1 2
M  V30 3 1 2 3
M  V30 4 1 2 31
M  V30 5 1 3 4
M  V30 6 1 3 30
M  V30 7 1 4 5
M  V30 8 1 4 29
M  V30 9 1 5 6
M  V30 10 1 5 7
M  V30 11 1 7 8
M  V30 12 1 8 13
M  V30 13 2 8 9
M  V30 14 1 9 10
M  V30 15 1 9 28
M  V30 16 1 10 19
M  V30 17 2 10 11
M  V30 18 1 11 12
M  V30 19 1 11 15
M  V30 20 2 12 13
M  V30 21 1 12 14
M  V30 22 2 15 16
M  V30 23 1 15 17
M  V30 24 2 17 18
M  V30 25 1 18 19
M  V30 26 1 18 20
M  V30 27 1 20 25
M  V30 28 2 20 21
M  V30 29 1 21 22
M  V30 30 2 22 23
M  V30 31 1 22 27
M  V30 32 1 23 24
M  V30 33 1 23 26
M  V30 34 2 24 25
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)

补充中

5.2 ¹H核磁共振谱(¹H NMR)

补充中

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