CAS号:1150314-39-8-新葛根乙素 - Neopuerarin B-科华智慧

1. 主信息

英文名:	Neopuerarin B
中文名:	新葛根乙素
CAS编号:	1150314-39-8
化学分子式：	C₂₁H₂₀O₉
化学分子量：	416.4 g/mol
SMILES：	C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3C4C(C(C(O4)C(CO)O)O)O)O)O
来源：	合成化合物
结构类型：	-
其它名称或标识：	8-C-alpha-glucofuranosyl-7,4'-dihydroxyisoflavone 8-C-beta-glucofuranosyl-7,4'-dihydroxyisoflavone neopuerarin A neopuerarin B

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%	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 50 53 0 1 0 0 0 0 0999 V2000 -3.3356 0.4838 0.8268 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1661 -0.0737 -2.0109 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2287 2.8152 -1.1273 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7373 0.9318 -0.4319 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6921 0.8894 0.2173 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3100 -0.3346 1.9953 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1898 -1.8335 -0.1932 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1403 -2.3590 -0.1055 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4738 1.0567 0.2182 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4065 1.1125 0.1062 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9434 1.1619 -1.3428 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4545 1.4091 -1.1991 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0950 0.7726 0.1517 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6957 0.3513 0.3538 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2327 -0.4638 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1138 0.4169 1.8186 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1584 -0.3630 0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8332 -1.7119 -0.1518 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9459 -1.5067 -0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0451 -2.8564 -0.2788 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3465 -2.7581 -0.2406 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4139 -1.3767 -0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9514 0.0026 0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0613 1.0009 0.2383 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3974 0.2772 0.1555 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9733 0.8907 1.2681 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1916 -0.0748 -0.9358 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3431 1.1524 1.2892 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5614 0.1869 -0.9148 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1372 0.8005 0.1977 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4927 2.1404 0.4841 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4700 1.9459 -1.8970 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8582 1.0172 -2.0299 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5869 1.4977 0.7988 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6138 -0.7001 0.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3453 -0.0049 2.4735 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3231 1.4476 2.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8002 0.0099 -2.9079 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4931 3.1965 -1.9819 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8222 1.8658 -0.1744 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5028 -3.8337 -0.4085 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9420 -3.6612 -0.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5497 -0.2715 2.9356 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3317 2.0439 0.3496 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4220 -2.7700 -0.3151 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3724 1.1680 2.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7591 -0.5493 -1.8134 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7863 1.6296 2.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1690 -0.0910 -1.7719 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8665 0.7481 -0.6165 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 13 1 0 0 0 0 2 11 1 0 0 0 0 2 38 1 0 0 0 0 3 12 1 0 0 0 0 3 39 1 0 0 0 0 4 14 1 0 0 0 0 4 40 1 0 0 0 0 5 17 1 0 0 0 0 5 24 1 0 0 0 0 6 16 1 0 0 0 0 6 43 1 0 0 0 0 7 18 1 0 0 0 0 7 45 1 0 0 0 0 8 22 2 0 0 0 0 9 30 1 0 0 0 0 9 50 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 15 17 1 0 0 0 0 15 18 2 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 20 21 2 0 0 0 0 20 41 1 0 0 0 0 21 42 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 24 44 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 46 1 0 0 0 0 27 29 2 0 0 0 0 27 47 1 0 0 0 0 28 30 2 0 0 0 0 28 48 1 0 0 0 0 29 30 1 0 0 0 0 29 49 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

8-[(2S,3R,4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]-7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one

4.2 InChl

InChI=1S/C21H20O9/c22-7-14(25)20-17(27)18(28)21(30-20)15-13(24)6-5-11-16(26)12(8-29-19(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-18,20-25,27-28H,7H2/t14-,17-,18-,20-,21+/m1/s1

4.3 InChlKey

ANUVQPJCPQLESC-BUQAOYBGSA-N

4.4 Canonical SMILES

C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3C4C(C(C(O4)C(CO)O)O)O)O)O

4.5 lsomeric SMILES

C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3[C@H]4[C@@H]([C@H]([C@H](O4)[C@@H](CO)O)O)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 33 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 4.43466 1.50548 0 0
M  V30 2 C 5.30068 2.00548 0 0
M  V30 3 C 6.16671 1.50548 0 0
M  V30 4 C 6.16671 0.505478 0 0
M  V30 5 C 5.30068 0.0054781 0 0
M  V30 6 C 4.43466 0.505478 0 0
M  V30 7 C 3.56863 0.0054781 0 0
M  V30 8 C 2.7026 0.505478 0 0
M  V30 9 O 1.83658 0.0054781 0 0
M  V30 10 C 1.83658 -0.994522 0 0
M  V30 11 C 2.7026 -1.49452 0 0
M  V30 12 C 3.56863 -0.994522 0 0
M  V30 13 O 4.43466 -1.49452 0 0
M  V30 14 C 2.7026 -2.49452 0 0
M  V30 15 C 1.83658 -2.99452 0 0
M  V30 16 C 0.970554 -2.49452 0 0
M  V30 17 C 0.970554 -1.49452 0 0
M  V30 18 C 0.104528 -0.994522 0 0
M  V30 19 C -0.809017 -1.40126 0 0
M  V30 20 C -1.47815 -0.658114 0 0
M  V30 21 C -0.978148 0.207912 0 0
M  V30 22 O -0 -0 0 0
M  V30 23 C -1.38488 1.12146 0 0
M  V30 24 C -0.797099 1.93047 0 0
M  V30 25 O -1.20384 2.84402 0 0
M  V30 26 O -2.37941 1.22599 0 0
M  V30 27 O -2.47267 -0.762642 0 0
M  V30 28 O -1.01693 -2.37941 0 0
M  V30 29 O 0.104528 -2.99452 0 0
M  V30 30 O 7.03273 2.00548 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 6
M  V30 2 2 1 2
M  V30 3 1 2 3
M  V30 4 2 3 4
M  V30 5 1 3 30
M  V30 6 1 4 5
M  V30 7 2 5 6
M  V30 8 1 6 7
M  V30 9 1 7 12
M  V30 10 2 7 8
M  V30 11 1 8 9
M  V30 12 1 9 10
M  V30 13 1 10 17
M  V30 14 2 10 11
M  V30 15 1 11 12
M  V30 16 1 11 14
M  V30 17 2 12 13
M  V30 18 2 14 15
M  V30 19 1 15 16
M  V30 20 2 16 17
M  V30 21 1 16 29
M  V30 22 1 17 18
M  V30 23 1 18 22
M  V30 24 1 18 19
M  V30 25 1 19 20
M  V30 26 1 19 28
M  V30 27 1 20 21
M  V30 28 1 20 27
M  V30 29 1 21 22
M  V30 30 1 21 23
M  V30 31 1 23 24
M  V30 32 1 23 26
M  V30 33 1 24 25
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