CAS号:49624-66-0-去甲升麻素 - Angelicain-科华智慧

1. 主信息

英文名:	Angelicain
中文名:	去甲升麻素
CAS编号:	49624-66-0
化学分子式：	C₁₅H₁₆O₆
化学分子量：	292.28 g/mol
SMILES：	CC(C)(C1CC2=C(O1)C=C3C(=C2O)C(=O)C=C(O3)CO)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%	1536	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 37 39 0 1 0 0 0 0 0999 V2000 2.1791 1.3180 0.1791 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2485 0.2769 -1.5054 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 1.3011 -0.1955 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0178 -2.8006 0.1642 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6345 -2.7728 -0.0223 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0957 2.3096 0.7154 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0785 0.2550 0.5907 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4202 0.4514 -0.0959 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4348 -1.0979 0.2498 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0181 -0.6749 0.1818 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9516 0.7091 0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4309 -0.5981 0.3713 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9662 1.8603 0.1503 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1276 -1.4476 0.1171 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2484 1.3808 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3546 -0.7852 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4157 0.6160 -0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6095 -1.5509 -0.0729 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7786 0.5770 -0.2586 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8483 -0.7611 -0.2065 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9977 1.4339 -0.3937 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1939 0.3485 1.6805 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7410 -1.5054 -0.7184 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6235 -1.8366 1.0344 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4022 -0.4460 -0.1141 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1168 -1.6121 0.1009 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5817 -0.5564 1.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9465 1.9857 -0.3243 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3191 2.6252 -0.2931 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0750 2.0686 1.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2811 2.4637 -0.0674 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1110 0.4136 -1.9334 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8914 -3.2153 0.0967 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7889 -1.2969 -0.2589 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9141 0.8362 -0.4422 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9315 2.0329 -1.3081 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8870 2.8582 0.5790 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 11 1 0 0 0 0 2 8 1 0 0 0 0 2 32 1 0 0 0 0 3 17 1 0 0 0 0 3 19 1 0 0 0 0 4 14 1 0 0 0 0 4 33 1 0 0 0 0 5 18 2 0 0 0 0 6 21 1 0 0 0 0 6 37 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 22 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 11 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 16 2 0 0 0 0 15 17 2 0 0 0 0 15 31 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 20 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(2S)-4-hydroxy-7-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-2,3-dihydrofuro[3,2-g]chromen-5-one

4.2 InChl

InChI=1S/C15H16O6/c1-15(2,19)12-4-8-10(21-12)5-11-13(14(8)18)9(17)3-7(6-16)20-11/h3,5,12,16,18-19H,4,6H2,1-2H3/t12-/m0/s1

4.3 InChlKey

FHCHSXPHLRBEBR-LBPRGKRZSA-N

4.4 Canonical SMILES

CC(C)(C1CC2=C(O1)C=C3C(=C2O)C(=O)C=C(O3)CO)O

4.5 lsomeric SMILES

CC(C)([C@@H]1CC2=C(O1)C=C3C(=C2O)C(=O)C=C(O3)CO)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 23 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 5.63692 -0.133975 0 0
M  V30 2 C 5.13692 -1 0 0
M  V30 3 C 5.13692 -2 0 0
M  V30 4 C 4.13692 -1 0 0
M  V30 5 C 3.54913 -1.80902 0 0
M  V30 6 C 2.59808 -1.5 0 0
M  V30 7 C 2.59808 -0.5 0 0
M  V30 8 O 3.54913 -0.190983 0 0
M  V30 9 C 1.73205 -3.33067e-16 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 C 1.73205 -2 0 0
M  V30 13 O 1.73205 -3 0 0
M  V30 14 C 4.44089e-16 -2 0 0
M  V30 15 O 8.88178e-16 -3 0 0
M  V30 16 C -0.866025 -1.5 0 0
M  V30 17 C -0.866025 -0.5 0 0
M  V30 18 O 0 -0 0 0
M  V30 19 C -1.73205 -2.22045e-16 0 0
M  V30 20 O -1.73205 1 0 0
M  V30 21 O 6.00294 -1.5 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 21
M  V30 5 1 4 8
M  V30 6 1 4 5
M  V30 7 1 5 6
M  V30 8 1 6 12
M  V30 9 2 6 7
M  V30 10 1 7 8
M  V30 11 1 7 9
M  V30 12 2 9 10
M  V30 13 1 10 18
M  V30 14 1 10 11
M  V30 15 2 11 12
M  V30 16 1 11 14
M  V30 17 1 12 13
M  V30 18 2 14 15
M  V30 19 1 14 16
M  V30 20 2 16 17
M  V30 21 1 17 18
M  V30 22 1 17 19
M  V30 23 1 19 20
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
南川升麻	Nanchuan Bugbane	Cimicifuga nanchuanensis
糯稻根	Glutinous Rice root	Radix Oryzae Glutinosae
升麻	Largetrifoliolious Bugbane Rhizome	Rhizoma Cimicifugae

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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