CAS号:3682-02-8-Isohemiphloin - Isohemiphloin-科华智慧

1. 主信息

英文名:	Isohemiphloin
中文名:	Isohemiphloin
CAS编号:	3682-02-8
化学分子式：	C₂₁H₂₂O₁₀
化学分子量：	434.4 g/mol
SMILES：	C1C(OC2=C(C(=CC(=C2C1=O)O)O)C3C(C(C(C(O3)CO)O)O)O)C4=CC=C(C=C4)O
来源：	合成化合物
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)	环境要求	货期	说明
科华智慧	5mg	HPLC≥98%	4000	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 53 56 0 1 0 0 0 0 0999 V2000 0.5539 1.9778 0.9372 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0315 1.7058 -2.6916 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7220 2.6942 -2.4171 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9728 4.4106 -0.1155 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1123 -0.7077 0.0756 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2463 3.3179 3.3144 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1018 1.8261 -0.4330 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4675 -2.8562 0.1942 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2522 -4.1735 0.5643 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0862 -1.6287 0.2442 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2589 1.7987 -0.2954 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2806 1.7213 -1.4777 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6606 2.9290 -1.4899 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2807 3.1647 -0.1129 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2019 3.1892 0.9715 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0949 0.5402 -0.1685 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8057 3.3126 2.3668 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4819 -0.7000 0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2660 -1.8492 0.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4854 0.6249 -0.2453 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4564 -1.9776 -0.2799 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1093 -3.0953 0.5939 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6058 -3.1420 0.4252 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6584 -1.7670 0.0727 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2646 -0.5267 -0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9613 -1.8843 -0.1403 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7882 -2.6049 -1.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5208 -1.0778 0.8507 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1743 -2.5188 -0.8733 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9069 -0.9915 0.9797 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7336 -1.7120 0.1177 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9131 2.6684 -0.4332 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3360 0.8222 -1.4924 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1405 3.8270 -1.8436 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0181 2.3807 0.0985 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4857 4.0333 0.8247 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4503 2.4556 2.5894 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3814 4.2366 2.4756 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2189 -2.1562 -1.3392 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5652 2.5179 -2.7266 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2060 1.9012 -2.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3245 5.1140 -0.2904 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3102 -4.0634 0.2985 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1002 -2.9273 1.6569 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3487 -0.4631 -0.1898 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1605 3.3918 4.1945 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0642 1.6891 -0.4606 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3642 -3.2383 -1.7769 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8984 -0.5148 1.5411 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9395 -3.6662 0.2622 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8133 -3.0829 -1.5472 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3302 -0.3610 1.7571 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2975 -1.0273 0.9789 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 15 1 0 0 0 0 2 12 1 0 0 0 0 2 40 1 0 0 0 0 3 13 1 0 0 0 0 3 41 1 0 0 0 0 4 14 1 0 0 0 0 4 42 1 0 0 0 0 5 18 1 0 0 0 0 5 21 1 0 0 0 0 6 17 1 0 0 0 0 6 46 1 0 0 0 0 7 20 1 0 0 0 0 7 47 1 0 0 0 0 8 24 1 0 0 0 0 8 50 1 0 0 0 0 9 23 2 0 0 0 0 10 31 1 0 0 0 0 10 53 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 13 34 1 0 0 0 0 14 15 1 0 0 0 0 14 35 1 0 0 0 0 15 17 1 0 0 0 0 15 36 1 0 0 0 0 16 18 2 0 0 0 0 16 20 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 19 1 0 0 0 0 19 23 1 0 0 0 0 19 24 2 0 0 0 0 20 25 2 0 0 0 0 21 22 1 0 0 0 0 21 26 1 0 0 0 0 21 39 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 24 25 1 0 0 0 0 25 45 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 48 1 0 0 0 0 28 30 2 0 0 0 0 28 49 1 0 0 0 0 29 31 2 0 0 0 0 29 51 1 0 0 0 0 30 31 1 0 0 0 0 30 52 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-4-one

4.2 InChl

InChI=1S/C21H22O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-5,13-14,17-19,21-25,27-29H,6-7H2/t13-,14+,17+,18-,19+,21-/m0/s1

4.3 InChlKey

VPQWOQSQAVBHEV-VHLXACGYSA-N

4.4 Canonical SMILES

C1C(OC2=C(C(=CC(=C2C1=O)O)O)C3C(C(C(C(O3)CO)O)O)O)C4=CC=C(C=C4)O

4.5 lsomeric SMILES

C1[C@H](OC2=C(C(=CC(=C2C1=O)O)O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC=C(C=C4)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 -0.866025 2.5 0 0
M  V30 2 C -0.866025 1.5 0 0
M  V30 3 O -1.73205 1 0 0
M  V30 4 C -2.59808 1.5 0 0
M  V30 5 C -3.4641 1 0 0
M  V30 6 C -4.33013 1.5 0 0
M  V30 7 C -4.33013 2.5 0 0
M  V30 8 C -3.4641 3 0 0
M  V30 9 C -2.59808 2.5 0 0
M  V30 10 C -1.73205 3 0 0
M  V30 11 O -1.73205 4 0 0
M  V30 12 O -3.4641 4 0 0
M  V30 13 O -5.19615 1 0 0
M  V30 14 C -3.4641 1.33227e-15 0 0
M  V30 15 C -2.59808 -0.5 0 0
M  V30 16 C -2.59808 -1.5 0 0
M  V30 17 C -3.4641 -2 0 0
M  V30 18 C -4.33013 -1.5 0 0
M  V30 19 O -4.33013 -0.5 0 0
M  V30 20 C -5.19615 -2 0 0
M  V30 21 O -6.06218 -1.5 0 0
M  V30 22 O -3.4641 -3 0 0
M  V30 23 O -1.73205 -2 0 0
M  V30 24 O -1.73205 1.88738e-15 0 0
M  V30 25 C 2.22045e-16 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-16 0 0
M  V30 29 C 0.866025 -0.5 0 0
M  V30 30 C 0 -0 0 0
M  V30 31 O 2.59808 -0.5 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 10
M  V30 2 1 1 2
M  V30 3 1 2 3
M  V30 4 1 2 25
M  V30 5 1 3 4
M  V30 6 1 4 9
M  V30 7 2 4 5
M  V30 8 1 5 6
M  V30 9 1 5 14
M  V30 10 2 6 7
M  V30 11 1 6 13
M  V30 12 1 7 8
M  V30 13 2 8 9
M  V30 14 1 8 12
M  V30 15 1 9 10
M  V30 16 2 10 11
M  V30 17 1 14 19
M  V30 18 1 14 15
M  V30 19 1 15 16
M  V30 20 1 15 24
M  V30 21 1 16 17
M  V30 22 1 16 23
M  V30 23 1 17 18
M  V30 24 1 17 22
M  V30 25 1 18 19
M  V30 26 1 18 20
M  V30 27 1 20 21
M  V30 28 1 25 30
M  V30 29 2 25 26
M  V30 30 1 26 27
M  V30 31 2 27 28
M  V30 32 1 28 29
M  V30 33 1 28 31
M  V30 34 2 29 30
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