CAS号:37744-61-9-鸢尾甲苷A - Iristectorin A-科华智慧

1. 主信息

英文名:	Iristectorin A
中文名:	鸢尾甲苷A
CAS编号:	37744-61-9
化学分子式：	C₂₃H₂₄O₁₂
化学分子量：	492.4 g/mol
SMILES：	COC1=C(C=C(C=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%	2400	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 4.0267 -0.4584 0.4965 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2733 1.3739 -0.7358 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8112 -0.1144 -1.0612 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0065 -2.5714 0.2317 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5202 1.1252 -2.4380 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1737 -2.5780 2.0250 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1705 2.6060 1.4825 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9175 -0.5628 -1.8243 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4704 2.2736 2.0736 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7056 1.1479 1.4201 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4477 -1.1828 0.0681 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5689 1.0151 -1.3901 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4629 -0.5844 -1.0195 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2701 -1.3525 0.2881 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5063 0.6048 -1.1089 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7902 -1.6658 0.5209 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0737 0.1927 -0.7709 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5595 -2.3286 1.8753 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9515 1.2075 -0.4407 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3909 1.8268 0.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1617 0.4095 -1.2684 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1911 0.2328 -0.9758 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7513 0.8515 0.1413 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0383 1.6509 0.9722 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1820 0.6470 0.4333 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9378 -0.2067 -0.5244 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2542 -0.7287 -1.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3798 -0.4594 -0.3721 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8250 1.9578 2.5701 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3084 0.4037 -0.9578 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8241 -1.5628 0.3595 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6748 0.1644 -0.8127 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1906 -1.8019 0.5048 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1159 -0.9383 -0.0814 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0922 -0.5939 1.1959 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3370 -1.2453 -1.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6758 -0.7539 1.1143 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8466 1.4094 -0.4451 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4048 -2.3396 -0.2565 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6964 -0.4797 -1.5525 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8730 -1.6783 2.6986 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0841 -3.2840 1.9597 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3925 -0.8908 -0.9881 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0743 -2.9204 1.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8927 1.8677 -2.4664 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7113 -1.7259 1.9465 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5815 -0.0631 -2.1523 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6995 -1.3596 -2.3136 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2295 2.8078 2.4864 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8012 1.5894 2.2437 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2302 1.1312 2.9735 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9808 2.6943 3.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9737 1.2670 -1.5291 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1153 -2.2448 0.8233 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5271 -2.6631 1.0755 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4665 0.6795 -1.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9920 0.4959 1.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6733 -0.9922 2.1255 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1549 -0.8480 1.1543 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 34 1 0 0 0 0 11 35 1 0 0 0 0 12 32 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-(3-hydroxy-4-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/c1-31-12-4-3-9(5-11(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

HFODKTZIQVSGJO-ZTATXHNCSA-N

4.4 Canonical SMILES

COC1=C(C=C(C=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=C(C=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 -8.66025 6 0 0
M  V30 2 O -8.66025 5 0 0
M  V30 3 C -7.79423 4.5 0 0
M  V30 4 C -6.9282 5 0 0
M  V30 5 C -6.06218 4.5 0 0
M  V30 6 C -6.06218 3.5 0 0
M  V30 7 C -6.9282 3 0 0
M  V30 8 C -7.79423 3.5 0 0
M  V30 9 C -5.19615 3 0 0
M  V30 10 C -4.33013 3.5 0 0
M  V30 11 O -3.4641 3 0 0
M  V30 12 C -3.4641 2 0 0
M  V30 13 C -2.59808 1.5 0 0
M  V30 14 C -2.59808 0.5 0 0
M  V30 15 C -3.4641 5.55112e-17 0 0
M  V30 16 C -4.33013 0.5 0 0
M  V30 17 C -4.33013 1.5 0 0
M  V30 18 C -5.19615 2 0 0
M  V30 19 O -6.06218 1.5 0 0
M  V30 20 O -5.19615 -5.2458e-15 0 0
M  V30 21 O -3.4641 -1 0 0
M  V30 22 C -2.59808 -1.5 0 0
M  V30 23 O -1.73205 9.15934e-16 0 0
M  V30 24 C -0.866025 0.5 0 0
M  V30 25 C -0.866025 1.5 0 0
M  V30 26 C -2.49508e-15 2 0 0
M  V30 27 C 0.866025 1.5 0 0
M  V30 28 C 0.866025 0.5 0 0
M  V30 29 O 0 -0 0 0
M  V30 30 C 1.73205 -2.77556e-17 0 0
M  V30 31 O 2.59808 0.5 0 0
M  V30 32 O 1.73205 2 0 0
M  V30 33 O -3.74263e-15 3 0 0
M  V30 34 O -1.73205 2 0 0
M  V30 35 O -6.9282 6 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 1 6 9
M  V30 10 2 7 8
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