CAS号:112500-89-7-6-醛基异麦冬黄酮 B - 6-Aldehydoisoophiopogonone B-科华智慧

1. 主信息

英文名:	6-Aldehydoisoophiopogonone B
中文名:	6-醛基异麦冬黄酮 B
CAS编号:	112500-89-7
化学分子式：	C₁₉H₁₆O₆
化学分子量：	340.3 g/mol
SMILES：	CC1=C(C(=C(C2=C1OC=C(C2=O)CC3=CC=C(C=C3)OC)O)C=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	5mg	≥98%	3920	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 41 43 0 0 0 0 0 0 0999 V2000 1.1139 2.3228 -0.0315 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2292 -2.3195 -0.8212 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0229 -1.2614 -1.6162 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2556 0.5549 1.4799 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9975 -0.5989 1.6475 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4478 -3.1237 0.0293 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6252 -0.0135 -0.4533 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9509 1.2398 0.0658 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5418 1.0066 -1.2171 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8660 0.8838 -1.8971 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1705 1.4319 0.7155 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3305 -0.1922 -1.1366 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5168 -1.0816 -0.3254 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0624 0.3671 0.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7361 -0.8866 0.3248 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9683 0.4881 -0.9515 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0883 2.1414 -0.6697 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5257 2.7727 1.2753 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6929 1.4736 -0.2962 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2444 -0.8569 -0.7485 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7143 1.1069 0.5801 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2658 -1.2236 0.1278 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6759 -1.9947 0.4644 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0009 -0.2417 0.7921 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2376 -1.9951 1.8178 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8137 0.1744 -2.7334 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1290 1.8379 -2.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6449 3.0695 -0.6742 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6787 2.7056 2.3581 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4357 3.1555 0.8001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7522 3.5303 1.1183 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4787 2.5270 -0.4532 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6847 -1.6312 -1.2646 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2832 1.8763 1.0949 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4364 -2.2884 0.2449 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6268 -1.7948 0.9847 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0418 -2.8168 -1.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3589 1.4674 1.7892 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3713 -2.5018 2.2564 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5637 -2.4642 0.8833 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0622 -2.0965 2.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 17 1 0 0 0 0 2 13 1 0 0 0 0 2 37 1 0 0 0 0 3 12 2 0 0 0 0 4 14 1 0 0 0 0 4 38 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 23 2 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 17 2 0 0 0 0 10 16 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 14 2 0 0 0 0 11 18 1 0 0 0 0 13 15 2 0 0 0 0 14 15 1 0 0 0 0 15 23 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 18 30 1 0 0 0 0 18 31 1 0 0 0 0 19 21 1 0 0 0 0 19 32 1 0 0 0 0 20 22 2 0 0 0 0 20 33 1 0 0 0 0 21 24 2 0 0 0 0 21 34 1 0 0 0 0 22 24 1 0 0 0 0 22 35 1 0 0 0 0 23 36 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

5,7-dihydroxy-3-[(4-methoxyphenyl)methyl]-8-methyl-4-oxochromene-6-carbaldehyde

4.2 InChl

InChI=1S/C19H16O6/c1-10-16(21)14(8-20)18(23)15-17(22)12(9-25-19(10)15)7-11-3-5-13(24-2)6-4-11/h3-6,8-9,21,23H,7H2,1-2H3

4.3 InChlKey

MPUAHKMJGSMMIL-UHFFFAOYSA-N

4.4 Canonical SMILES

CC1=C(C(=C(C2=C1OC=C(C2=O)CC3=CC=C(C=C3)OC)O)C=O)O

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 4.33013 1.5 0 0
M  V30 2 C 4.33013 0.5 0 0
M  V30 3 C 5.19615 3.9443e-31 0 0
M  V30 4 C 5.19615 -1 0 0
M  V30 5 C 4.33013 -1.5 0 0
M  V30 6 C 3.4641 -1 0 0
M  V30 7 C 3.4641 5.91646e-31 0 0
M  V30 8 O 2.59808 0.5 0 0
M  V30 9 C 1.73205 -4.44089e-16 0 0
M  V30 10 C 1.73205 -1 0 0
M  V30 11 C 2.59808 -1.5 0 0
M  V30 12 O 2.59808 -2.5 0 0
M  V30 13 C 0.866025 -1.5 0 0
M  V30 14 C 5.03586e-16 -1 0 0
M  V30 15 C -0.866025 -1.5 0 0
M  V30 16 C -1.73205 -1 0 0
M  V30 17 C -1.73205 -1.33227e-15 0 0
M  V30 18 C -0.866025 0.5 0 0
M  V30 19 C 0 -0 0 0
M  V30 20 O -2.59808 0.5 0 0
M  V30 21 C -3.4641 -1.55431e-15 0 0
M  V30 22 O 4.33013 -2.5 0 0
M  V30 23 C 6.06218 -1.5 0 0
M  V30 24 O 6.9282 -1 0 0
M  V30 25 O 6.06218 0.5 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 7
M  V30 3 2 2 3
M  V30 4 1 3 4
M  V30 5 1 3 25
M  V30 6 2 4 5
M  V30 7 1 4 23
M  V30 8 1 5 6
M  V30 9 1 5 22
M  V30 10 1 6 11
M  V30 11 2 6 7
M  V30 12 1 7 8
M  V30 13 1 8 9
M  V30 14 2 9 10
M  V30 15 1 10 11
M  V30 16 1 10 13
M  V30 17 2 11 12
M  V30 18 1 13 14
M  V30 19 1 14 19
M  V30 20 2 14 15
M  V30 21 1 15 16
M  V30 22 2 16 17
M  V30 23 1 17 18
M  V30 24 1 17 20
M  V30 25 2 18 19
M  V30 26 1 20 21
M  V30 27 2 23 24
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