CAS号:102036-29-3-原苏木素B - Protosappanin B-科华智慧

1. 主信息

英文名:	Protosappanin B
中文名:	原苏木素B
CAS编号:	102036-29-3
化学分子式：	C₁₆H₁₆O₆
化学分子量：	304.29 g/mol
SMILES：	C1C2=CC(=C(C=C2C3=C(C=C(C=C3)O)OCC1(CO)O)O)O
来源：	苏木云实
结构类型：	其他酚类化合物
其它名称或标识：	protosappanin 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	20mg	HPLC≥98%	384	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 40 0 1 0 0 0 0 0999 V2000 -1.1255 -1.0557 1.1323 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0860 -3.6357 -1.2632 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7466 -3.9226 1.3958 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6719 0.9814 -0.1643 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2590 3.0897 0.9661 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1626 1.2628 0.0846 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1306 -2.4928 -0.4177 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5490 -1.3392 -1.3609 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2001 -2.2185 0.3036 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2102 -0.1336 -0.7227 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2307 -2.8745 0.5795 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4853 0.9386 -0.1533 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9889 0.9885 -0.1164 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7555 0.0025 0.5252 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6198 -0.0914 -0.7156 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2100 2.0120 0.4087 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3104 0.9803 -0.1544 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6794 2.0603 -0.7112 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6046 2.0332 0.4092 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1498 0.0972 0.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0731 2.1478 -0.6499 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8070 1.1695 0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3116 -1.0143 -1.9618 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2353 -1.7434 -2.1201 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0133 -2.1624 -0.4364 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4849 -3.0603 0.9463 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5035 -2.0419 1.2343 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1231 -3.2370 0.0585 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1800 -0.9152 -1.1548 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3264 -4.3863 -0.6934 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6775 2.8472 0.8628 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1337 2.8458 -1.2307 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7182 -0.6670 1.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4579 -4.1567 2.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5715 2.9913 -1.1205 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9874 0.1692 -0.5963 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2161 2.9377 0.8784 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4475 2.0679 -0.3811 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 14 1 0 0 0 0 2 7 1 0 0 0 0 2 30 1 0 0 0 0 3 11 1 0 0 0 0 3 34 1 0 0 0 0 4 17 1 0 0 0 0 4 36 1 0 0 0 0 5 19 1 0 0 0 0 5 37 1 0 0 0 0 6 22 1 0 0 0 0 6 38 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 8 10 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 12 1 0 0 0 0 10 15 2 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 13 1 0 0 0 0 12 16 2 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 20 1 0 0 0 0 15 17 1 0 0 0 0 15 29 1 0 0 0 0 16 19 1 0 0 0 0 16 31 1 0 0 0 0 17 19 2 0 0 0 0 18 21 2 0 0 0 0 18 32 1 0 0 0 0 20 22 2 0 0 0 0 20 33 1 0 0 0 0 21 22 1 0 0 0 0 21 35 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

10-(hydroxymethyl)-8-oxatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaene-5,10,14,15-tetrol

4.2 InChl

InChI=1S/C16H16O6/c17-7-16(21)6-9-3-13(19)14(20)5-12(9)11-2-1-10(18)4-15(11)22-8-16/h1-5,17-21H,6-8H2

4.3 InChlKey

QRTYTQTVJQUCEP-UHFFFAOYSA-N

4.4 Canonical SMILES

C1C2=CC(=C(C=C2C3=C(C=C(C=C3)O)OCC1(CO)O)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 22 24 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 0.707107 -0.707107 0 0
M  V30 2 C 0.707107 -1.70711 0 0
M  V30 3 C 1.67303 -1.96593 0 0
M  V30 4 C 1.93185 -2.93185 0 0
M  V30 5 C 1.22474 -3.63896 0 0
M  V30 6 C 0.258819 -3.38014 0 0
M  V30 7 C -4.44089e-16 -2.41421 0 0
M  V30 8 C -1 -2.41421 0 0
M  V30 9 C -1.70711 -1.70711 0 0
M  V30 10 C -2.67303 -1.96593 0 0
M  V30 11 C -2.93185 -2.93185 0 0
M  V30 12 C -2.22474 -3.63896 0 0
M  V30 13 C -1.25882 -3.38014 0 0
M  V30 14 O -3.89778 -3.19067 0 0
M  V30 15 O -1.70711 -0.707107 0 0
M  V30 16 C -1 -0 0 0
M  V30 17 C 0 -0 0 0
M  V30 18 C 0.793353 0.608761 0 0
M  V30 19 O 1.71723 0.226078 0 0
M  V30 20 O -0.130526 0.991445 0 0
M  V30 21 O 1.48356 -4.60488 0 0
M  V30 22 O 2.89778 -3.19067 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 17
M  V30 2 1 1 2
M  V30 3 1 2 7
M  V30 4 2 2 3
M  V30 5 1 3 4
M  V30 6 2 4 5
M  V30 7 1 4 22
M  V30 8 1 5 6
M  V30 9 1 5 21
M  V30 10 2 6 7
M  V30 11 1 7 8
M  V30 12 1 8 13
M  V30 13 2 8 9
M  V30 14 1 9 10
M  V30 15 1 9 15
M  V30 16 2 10 11
M  V30 17 1 11 12
M  V30 18 1 11 14
M  V30 19 2 12 13
M  V30 20 1 15 16
M  V30 21 1 16 17
M  V30 22 1 17 18
M  V30 23 1 17 20
M  V30 24 1 18 19
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