CAS号:94396-09-5-鸢尾甲苷B - Iristectorin B-科华智慧

1. 主信息

英文名:	Iristectorin B
中文名:	鸢尾甲苷B
CAS编号:	94396-09-5
化学分子式：	C₂₃H₂₄O₁₂
化学分子量：	492.4 g/mol
SMILES：	COC1=C(C=CC(=C1)C2=COC3=CC(=C(C(=C3C2=O)O)OC)OC4C(C(C(C(O4)CO)O)O)O)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	20mg	HPLC≥98%	2800	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 59 62 0 1 0 0 0 0 0999 V2000 3.8944 -0.6358 0.3739 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2952 1.4981 -0.3548 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7471 -0.1521 -0.9640 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7531 -2.8008 -0.3707 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5846 1.5494 -2.0174 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8634 -3.0169 1.2814 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1858 2.1860 2.0847 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9590 0.1892 -1.9938 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4899 1.8874 2.5155 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7617 1.1187 1.5469 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8861 -2.4565 0.2252 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5806 -0.3738 -0.4933 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3729 -0.5268 -1.0732 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0877 -1.5919 -0.0143 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4916 0.7057 -0.8697 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5845 -1.8563 0.0991 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0259 0.3159 -0.6795 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2659 -2.8295 1.2297 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9561 1.3488 -0.1399 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3920 1.6943 1.0888 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1518 0.8455 -1.1624 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2188 0.6890 -0.9532 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7825 1.0340 0.2748 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0216 1.5379 1.3007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2325 0.8560 0.4746 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0013 0.3303 -0.6871 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3121 0.0477 -1.8030 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4603 0.1427 -0.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7609 1.2372 2.9795 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9954 -1.0804 -0.2254 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3139 1.1873 -0.9958 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3781 -1.2581 -0.1769 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6965 1.0096 -0.9474 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2286 -0.2130 -0.5378 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1372 -2.6189 1.6196 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2405 -0.9319 -2.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4972 -1.2549 0.9471 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8538 1.2874 -0.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1891 -2.2796 -0.8343 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6387 -0.1056 -1.6165 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5865 -2.4358 2.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7303 -3.8067 1.0735 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2788 -0.9576 -1.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7672 -3.3751 0.4131 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0032 2.3139 -1.8644 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4548 -2.1449 1.4177 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5753 0.5905 -2.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7655 -0.3349 -2.7093 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2245 2.2496 3.0671 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7253 0.9020 2.5884 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1045 0.3757 3.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9304 1.7322 3.9398 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3391 -1.9007 0.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9146 2.1467 -1.3163 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3476 1.8322 -1.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0074 0.4533 -0.7757 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8682 -1.8825 1.9684 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2076 -2.5249 2.1899 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5461 -3.6203 1.7798 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 17 1 0 0 0 0 2 19 1 0 0 0 0 3 13 1 0 0 0 0 3 43 1 0 0 0 0 4 14 1 0 0 0 0 4 44 1 0 0 0 0 5 15 1 0 0 0 0 5 45 1 0 0 0 0 6 18 1 0 0 0 0 6 46 1 0 0 0 0 7 20 1 0 0 0 0 7 29 1 0 0 0 0 8 22 1 0 0 0 0 8 27 1 0 0 0 0 9 24 1 0 0 0 0 9 49 1 0 0 0 0 10 25 2 0 0 0 0 11 32 1 0 0 0 0 11 35 1 0 0 0 0 12 34 1 0 0 0 0 12 56 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 36 1 0 0 0 0 14 16 1 0 0 0 0 14 37 1 0 0 0 0 15 17 1 0 0 0 0 15 38 1 0 0 0 0 16 18 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 24 1 0 0 0 0 21 22 2 0 0 0 0 21 47 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 48 1 0 0 0 0 28 30 2 0 0 0 0 28 31 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 30 32 1 0 0 0 0 30 53 1 0 0 0 0 31 33 2 0 0 0 0 31 54 1 0 0 0 0 32 34 2 0 0 0 0 33 34 1 0 0 0 0 33 55 1 0 0 0 0 35 57 1 0 0 0 0 35 58 1 0 0 0 0 35 59 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

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

4.2 InChl

InChI=1S/C23H24O12/c1-31-12-5-9(3-4-11(12)25)10-8-33-13-6-14(22(32-2)19(28)16(13)17(10)26)34-23-21(30)20(29)18(27)15(7-24)35-23/h3-6,8,15,18,20-21,23-25,27-30H,7H2,1-2H3/t15-,18-,20+,21-,23-/m1/s1

4.3 InChlKey

XVNKSNSGLVWSFS-ZTATXHNCSA-N

4.4 Canonical SMILES

COC1=C(C=CC(=C1)C2=COC3=CC(=C(C(=C3C2=O)O)OC)OC4C(C(C(C(O4)CO)O)O)O)O

4.5 lsomeric SMILES

COC1=C(C=CC(=C1)C2=COC3=CC(=C(C(=C3C2=O)O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 38 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -7.79423 -3.5 0 0
M  V30 2 O -6.9282 -3 0 0
M  V30 3 C -6.9282 -2 0 0
M  V30 4 C -7.79423 -1.5 0 0
M  V30 5 C -7.79423 -0.5 0 0
M  V30 6 C -6.9282 1.68754e-14 0 0
M  V30 7 C -6.06218 -0.5 0 0
M  V30 8 C -6.06218 -1.5 0 0
M  V30 9 C -5.19615 1.28786e-14 0 0
M  V30 10 C -5.19615 1 0 0
M  V30 11 O -4.33013 1.5 0 0
M  V30 12 C -3.4641 1 0 0
M  V30 13 C -2.59808 1.5 0 0
M  V30 14 C -1.73205 1 0 0
M  V30 15 C -1.73205 3.9968e-15 0 0
M  V30 16 C -2.59808 -0.5 0 0
M  V30 17 C -3.4641 8.43769e-15 0 0
M  V30 18 C -4.33013 -0.5 0 0
M  V30 19 O -4.33013 -1.5 0 0
M  V30 20 O -2.59808 -1.5 0 0
M  V30 21 O -0.866025 -0.5 0 0
M  V30 22 C -0.866025 -1.5 0 0
M  V30 23 O -0.866025 1.5 0 0
M  V30 24 C 2.55351e-15 1 0 0
M  V30 25 C 0.866025 1.5 0 0
M  V30 26 C 1.73205 1 0 0
M  V30 27 C 1.73205 -1.88738e-15 0 0
M  V30 28 C 0.866025 -0.5 0 0
M  V30 29 O 0 0 0 0
M  V30 30 C 0.866025 -1.5 0 0
M  V30 31 O 1.73205 -2 0 0
M  V30 32 O 2.59808 -0.5 0 0
M  V30 33 O 2.59808 1.5 0 0
M  V30 34 O 0.866025 2.5 0 0
M  V30 35 O -8.66025 -2 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 35
M  V30 7 2 5 6
M  V30 8 1 6 7
M  V30 9 2 7 8
M  V30 10 1 7 9
M  V30 11 1 9 18
M  V30 12 2 9 10
M  V30 13 1 10 11
M  V30 14 1 11 12
M  V30 15 1 12 17
M  V30 16 2 12 13
M  V30 17 1 13 14
M  V30 18 2 14 15
M  V30 19 1 14 23
M  V30 20 1 15 16
M  V30 21 1 15 21
M  V30 22 2 16 17
M  V30 23 1 16 20
M  V30 24 1 17 18
M  V30 25 2 18 19
M  V30 26 1 21 22
M  V30 27 1 23 24
M  V30 28 1 24 29
M  V30 29 1 24 25
M  V30 30 1 25 26
M  V30 31 1 25 34
M  V30 32 1 26 27
M  V30 33 1 26 33
M  V30 34 1 27 28
M  V30 35 1 27 32
M  V30 36 1 28 29
M  V30 37 1 28 30
M  V30 38 1 30 31
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