CAS号:474-07-7-巴西苏木素 - Brazilin-科华智慧

1. 主信息

英文名:	Brazilin
中文名:	巴西苏木素
CAS编号:	474-07-7
化学分子式：	C₁₆H₁₄O₅
化学分子量：	286.28 g/mol
SMILES：	C1C2=CC(=C(C=C2C3C1(COC4=C3C=CC(=C4)O)O)O)O
来源：	苏木
结构类型：	新黄酮类
其它名称或标识：	brasilin brazilin

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	10mg	HPLC≥98%	480	点击购买	2-8℃	现货	-
科华智慧	100mg	HPLC≥98%	3520	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 35 38 0 1 0 0 0 0 0999 V2000 0.4540 -2.9959 -1.3963 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1878 -1.7678 0.8179 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6641 2.5148 -0.7772 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7143 0.9798 1.2829 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6824 2.2551 0.8327 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1021 -2.1041 -0.4241 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1656 -0.6655 -1.0145 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8252 -2.0596 0.8153 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1410 -0.0953 -0.5147 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6881 -0.8773 0.5074 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4932 -2.6256 -0.0858 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3894 0.0900 -0.5467 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3056 -0.4857 0.3457 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8036 1.0404 -0.9596 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8782 -0.5257 1.1257 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6385 1.3931 -1.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0082 1.3985 -0.3496 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5401 0.6223 0.6896 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3971 0.2455 0.8237 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7408 2.1166 -0.5448 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6140 1.5463 0.3769 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1586 -0.7104 -2.1112 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4241 -2.9710 0.9096 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2800 -1.8685 1.7453 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0979 -2.7739 -0.9915 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4198 -3.6140 0.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3945 1.6352 -1.7698 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3405 -2.6740 -1.6325 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2816 -1.1380 1.9262 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9740 1.8616 -1.7255 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0873 -0.2057 1.5326 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9028 3.1265 -0.9121 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1547 2.9255 -1.4968 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9291 0.3320 1.9759 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6780 3.1344 0.4169 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 28 1 0 0 0 0 2 11 1 0 0 0 0 2 13 1 0 0 0 0 3 17 1 0 0 0 0 3 33 1 0 0 0 0 4 18 1 0 0 0 0 4 34 1 0 0 0 0 5 21 1 0 0 0 0 5 35 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 22 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 10 1 0 0 0 0 9 14 2 0 0 0 0 10 15 2 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 13 2 0 0 0 0 12 16 1 0 0 0 0 13 19 1 0 0 0 0 14 17 1 0 0 0 0 14 27 1 0 0 0 0 15 18 1 0 0 0 0 15 29 1 0 0 0 0 16 20 2 0 0 0 0 16 30 1 0 0 0 0 17 18 2 0 0 0 0 19 21 2 0 0 0 0 19 31 1 0 0 0 0 20 21 1 0 0 0 0 20 32 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(6aS,11bR)-7,11b-dihydro-6H-indeno[2,1-c]chromene-3,6a,9,10-tetrol

4.2 InChl

InChI=1S/C16H14O5/c17-9-1-2-10-14(4-9)21-7-16(20)6-8-3-12(18)13(19)5-11(8)15(10)16/h1-5,15,17-20H,6-7H2/t15-,16+/m0/s1

4.3 InChlKey

UWHUTZOCTZJUKC-JKSUJKDBSA-N

4.4 Canonical SMILES

C1C2=CC(=C(C=C2C3C1(COC4=C3C=CC(=C4)O)O)O)O

4.5 lsomeric SMILES

C1C2=CC(=C(C=C2[C@H]3[C@@]1(COC4=C3C=CC(=C4)O)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 24 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 3.34012 -1.92821 0 0
M  V30 2 C 4.17483 -1.44615 0 0
M  V30 3 C 5.01009 -1.92811 0 0
M  V30 4 C 5.8448 -1.44605 0 0
M  V30 5 C 5.84474 -0.481548 0 0
M  V30 6 C 5.00998 0.000404279 0 0
M  V30 7 C 4.17477 -0.481649 0 0
M  V30 8 C 2.5048 -0.48175 0 0
M  V30 9 C 2.50485 -1.44626 0 0
M  V30 10 C 1.66965 -1.92831 0 0
M  V30 11 O 0.834882 -1.44636 0 0
M  V30 12 C 0.834823 -0.481851 0 0
M  V30 13 C 1.66953 0.000202098 0 0
M  V30 14 C 1.66941 0.964106 0 0
M  V30 15 C 0.83459 1.44596 0 0
M  V30 16 C -0.000116681 0.963904 0 0
M  V30 17 C -0 -0 0 0
M  V30 18 O -0.875972 1.46944 0 0
M  V30 19 O 2.50492 -2.44626 0 0
M  V30 20 O 6.71075 0.0184787 0 0
M  V30 21 O 6.71087 -1.94597 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 9
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 21
M  V30 8 1 5 6
M  V30 9 1 5 20
M  V30 10 2 6 7
M  V30 11 1 7 8
M  V30 12 1 8 13
M  V30 13 1 8 9
M  V30 14 1 9 10
M  V30 15 1 9 19
M  V30 16 1 10 11
M  V30 17 1 11 12
M  V30 18 1 12 17
M  V30 19 2 12 13
M  V30 20 1 13 14
M  V30 21 2 14 15
M  V30 22 1 15 16
M  V30 23 2 16 17
M  V30 24 1 16 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