CAS号:5875-49-0-橙皮内酯水合物 - 8-[(2S)-2,3-dihydroxy-3-methylbutyl]-7-methoxychromen-2-one-科华智慧

1. 主信息

英文名:	8-[(2S)-2,3-dihydroxy-3-methylbutyl]-7-methoxychromen-2-one
中文名:	橙皮内酯水合物
CAS编号:	5875-49-0
化学分子式：	C₁₅H₁₈O₅
化学分子量：	278.30 g/mol
SMILES：	CC(C)(C(CC1=C(C=CC2=C1OC(=O)C=C2)OC)O)O
来源：	-
结构类型：	香豆素类
其它名称或标识：	meranzin hydrate

2. 供应商与价格

供应商	包装规格	含量	价格(元)	购买	环境要求	货期	说明
科华智慧	5mg	HPLC≥98%	1600	点击购买	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 38 39 0 1 0 0 0 0 0999 V2000 -2.5903 2.4165 -0.3495 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5149 -0.9215 1.1420 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1427 1.4182 -0.3998 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7533 -2.9737 -0.0774 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0709 3.5068 -0.5461 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1560 1.1865 0.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9821 0.2483 0.5078 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1260 -0.2170 -0.6807 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2042 -0.7832 -0.2357 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0341 1.5367 1.3345 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0213 0.6361 -1.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3024 0.0483 -0.1076 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3139 -2.1344 0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5370 -0.4501 0.2999 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5448 -2.6521 0.4504 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6554 -1.8131 0.5805 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6583 0.4663 0.4181 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4988 1.7625 0.1399 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2014 2.3141 -0.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9517 -3.5951 -1.3454 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3515 0.7684 1.2411 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9449 0.6161 -1.3707 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6724 -0.9591 -1.2723 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5483 0.6569 1.7339 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7906 2.2841 1.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4312 1.9801 2.1351 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4461 -0.3404 -0.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4526 0.5417 -1.9386 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8496 1.3185 -1.2327 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3199 3.0126 -0.5906 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7813 -1.3777 1.5871 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6470 -3.7114 0.6719 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6042 -2.2359 0.9011 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6215 0.0819 0.7348 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3310 2.4527 0.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9835 -3.9534 -1.3943 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2783 -4.4524 -1.4418 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7809 -2.9003 -2.1741 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 30 1 0 0 0 0 2 7 1 0 0 0 0 2 31 1 0 0 0 0 3 12 1 0 0 0 0 3 19 1 0 0 0 0 4 13 1 0 0 0 0 4 20 1 0 0 0 0 5 19 2 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 21 1 0 0 0 0 8 9 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 12 1 0 0 0 0 9 13 2 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 14 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 15 16 2 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 18 2 0 0 0 0 17 34 1 0 0 0 0 18 19 1 0 0 0 0 18 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

8-[(2S)-2,3-dihydroxy-3-methylbutyl]-7-methoxychromen-2-one

4.2 InChl

InChI=1S/C15H18O5/c1-15(2,18)12(16)8-10-11(19-3)6-4-9-5-7-13(17)20-14(9)10/h4-7,12,16,18H,8H2,1-3H3/t12-/m0/s1

4.3 InChlKey

KGGUASRIGLRPAX-LBPRGKRZSA-N

4.4 Canonical SMILES

CC(C)(C(CC1=C(C=CC2=C1OC(=O)C=C2)OC)O)O

4.5 lsomeric SMILES

CC(C)([C@H](CC1=C(C=CC2=C1OC(=O)C=C2)OC)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 21 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -0.866025 -3.5 0 0
M  V30 2 C 4.44089e-16 -3 0 0
M  V30 3 C 0.5 -2.13397 0 0
M  V30 4 C 0.866025 -3.5 0 0
M  V30 5 C 1.73205 -3 0 0
M  V30 6 C 1.73205 -2 0 0
M  V30 7 C 2.59808 -1.5 0 0
M  V30 8 C 2.59808 -0.5 0 0
M  V30 9 C 1.73205 -1.11022e-15 0 0
M  V30 10 C 0.866025 -0.5 0 0
M  V30 11 C 0.866025 -1.5 0 0
M  V30 12 O -8.88178e-16 -2 0 0
M  V30 13 C -0.866025 -1.5 0 0
M  V30 14 O -1.73205 -2 0 0
M  V30 15 C -0.866025 -0.5 0 0
M  V30 16 C 0 0 0 0
M  V30 17 O 3.4641 -2 0 0
M  V30 18 C 3.4641 -3 0 0
M  V30 19 O 0.866025 -4.5 0 0
M  V30 20 O -0.5 -2.13397 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 2 4
M  V30 4 1 2 20
M  V30 5 1 4 5
M  V30 6 1 4 19
M  V30 7 1 5 6
M  V30 8 1 6 11
M  V30 9 2 6 7
M  V30 10 1 7 8
M  V30 11 1 7 17
M  V30 12 2 8 9
M  V30 13 1 9 10
M  V30 14 1 10 16
M  V30 15 2 10 11
M  V30 16 1 11 12
M  V30 17 1 12 13
M  V30 18 2 13 14
M  V30 19 1 13 15
M  V30 20 2 15 16
M  V30 21 1 17 18
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