CAS号:4970-26-7-白花前胡乙素 - (-)-Praeruptorin B-科华智慧

1. 主信息

英文名:	(-)-Praeruptorin B
中文名:	白花前胡乙素
CAS编号:	4970-26-7
化学分子式：	C₂₄H₂₆O₇
化学分子量：	426.5 g/mol
SMILES：	CC=C(C)C(=O)OC1C(C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)C(=CC)C
来源：	白花前胡
结构类型：	香豆素类
其它名称或标识：	anomalin anomalin, (9alpha(E),10alpha(E)) anomalin, (9S-(9alpha(Z),10alpha(Z)))-isomer anomalin, (Z,Z)-isomer praeruptorin B

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%	960	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 57 59 0 1 0 0 0 0 0999 V2000 0.1093 3.2547 0.0974 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8104 0.9985 -0.4020 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6863 -0.3195 0.7408 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8367 -1.1834 -0.9049 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7620 -0.2300 -2.3487 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3105 -2.3286 0.2201 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7125 -3.2494 -1.3636 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2174 2.7366 0.3204 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5114 1.5393 -0.6104 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4788 0.4218 -0.4578 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9073 0.9973 -0.4205 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1128 2.3542 -0.1446 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1669 3.9004 -0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3777 2.4310 1.8182 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0366 0.1931 -0.6436 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4088 2.8839 -0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3326 0.7069 -0.6162 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5149 2.0645 -0.3572 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1611 -0.0472 -1.2075 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1689 -1.3612 0.9545 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4544 -0.1848 -0.8599 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8921 -2.0577 -1.1392 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2471 -1.4806 -1.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1176 -0.9420 -0.4879 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9117 -1.1493 2.2339 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0036 -0.3395 0.5619 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0770 -2.2426 -0.8317 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2323 -0.4399 2.1811 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3319 -1.6515 3.3397 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1851 -2.8828 -1.8477 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9649 -2.3924 3.4249 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4507 1.9146 -1.6436 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5569 -0.2649 -1.3089 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9285 4.7895 0.5751 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0558 4.1974 -1.0698 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2145 3.6361 0.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3646 2.0160 2.0458 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6131 1.7381 2.1807 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2459 3.3428 2.4132 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5649 3.9405 0.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5109 2.4993 -0.3309 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4607 0.2190 -0.8384 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0809 -2.1499 -1.2864 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7327 -1.0670 0.9338 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4136 0.0066 1.4166 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5617 0.5082 0.1516 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7631 -2.9209 -0.3276 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9390 -0.9581 1.5365 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1188 0.6189 1.9589 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6965 -0.4659 3.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8491 -1.5248 4.2889 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1622 -3.9641 -1.6710 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1487 -2.5412 -1.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5684 -2.7262 -2.8602 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6467 -1.8589 4.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7901 -3.3887 3.8431 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4731 -2.5184 2.4659 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 12 1 0 0 0 0 2 9 1 0 0 0 0 2 19 1 0 0 0 0 3 10 1 0 0 0 0 3 20 1 0 0 0 0 4 15 1 0 0 0 0 4 22 1 0 0 0 0 5 19 2 0 0 0 0 6 20 2 0 0 0 0 7 22 2 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 33 1 0 0 0 0 11 12 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 17 2 0 0 0 0 16 18 2 0 0 0 0 16 40 1 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 18 41 1 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 21 23 2 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 23 43 1 0 0 0 0 24 26 1 0 0 0 0 24 27 2 0 0 0 0 25 28 1 0 0 0 0 25 29 2 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 27 30 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 29 31 1 0 0 0 0 29 51 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

[(9R,10R)-8,8-dimethyl-9-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] (Z)-2-methylbut-2-enoate

4.2 InChl

InChI=1S/C24H26O7/c1-7-13(3)22(26)29-20-18-16(11-9-15-10-12-17(25)28-19(15)18)31-24(5,6)21(20)30-23(27)14(4)8-2/h7-12,20-21H,1-6H3/b13-7-,14-8-/t20-,21-/m1/s1

4.3 InChlKey

PNTWXEIQXBRCPS-IOWUNYDSSA-N

4.4 Canonical SMILES

CC=C(C)C(=O)OC1C(C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)C(=CC)C

4.5 lsomeric SMILES

C/C=C(/C)\C(=O)O[C@H]1[C@H](C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)/C(=C\C)/C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 33 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 0.866025 -1.5 0 0
M  V30 2 C 1.73205 -2 0 0
M  V30 3 C 2.59808 -1.5 0 0
M  V30 4 C 3.4641 -2 0 0
M  V30 5 C 2.59808 -0.5 0 0
M  V30 6 O 3.4641 -1.9984e-15 0 0
M  V30 7 O 1.73205 -2.10942e-15 0 0
M  V30 8 C 1.73205 1 0 0
M  V30 9 C 2.59808 1.5 0 0
M  V30 10 C 2.59808 2.5 0 0
M  V30 11 O 1.73205 3 0 0
M  V30 12 C 0.866025 2.5 0 0
M  V30 13 C 0.866025 1.5 0 0
M  V30 14 C 1.94289e-15 1 0 0
M  V30 15 C -0.866025 1.5 0 0
M  V30 16 C -0.866025 2.5 0 0
M  V30 17 C 1.9984e-15 3 0 0
M  V30 18 C -1.73205 1 0 0
M  V30 19 C -1.73205 2.10942e-15 0 0
M  V30 20 C -0.866025 -0.5 0 0
M  V30 21 O -0.866025 -1.5 0 0
M  V30 22 O 0 -0 0 0
M  V30 23 C 3.09808 3.36603 0 0
M  V30 24 C 3.59808 2.5 0 0
M  V30 25 O 3.4641 1 0 0
M  V30 26 C 4.33013 1.5 0 0
M  V30 27 O 4.33013 2.5 0 0
M  V30 28 C 5.19615 1 0 0
M  V30 29 C 6.06218 1.5 0 0
M  V30 30 C 6.06218 2.5 0 0
M  V30 31 C 5.19615 -4.88498e-15 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 3 4
M  V30 4 1 3 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 7 8
M  V30 8 1 8 13
M  V30 9 1 8 9
M  V30 10 1 9 10
M  V30 11 1 9 25
M  V30 12 1 10 11
M  V30 13 1 10 23
M  V30 14 1 10 24
M  V30 15 1 11 12
M  V30 16 1 12 17
M  V30 17 2 12 13
M  V30 18 1 13 14
M  V30 19 1 14 22
M  V30 20 2 14 15
M  V30 21 1 15 16
M  V30 22 1 15 18
M  V30 23 2 16 17
M  V30 24 2 18 19
M  V30 25 1 19 20
M  V30 26 2 20 21
M  V30 27 1 20 22
M  V30 28 1 25 26
M  V30 29 2 26 27
M  V30 30 1 26 28
M  V30 31 2 28 29
M  V30 32 1 28 31
M  V30 33 1 29 30
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
防风	root of Divaricate Saposhnikovia	Radix Saposhnikoviae divaricatae
杭白芷	Taiwan Angelica Equivalent plant: Angelica dahuric	Angelica taiwaniana
狭叶当归	Narrowleaf Angelica	Angelica anomala

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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