CAS号:517-28-2-苏木素 - Haematoxylin-科华智慧

1. 主信息

英文名:	Haematoxylin
中文名:	苏木素
CAS编号:	517-28-2
化学分子式：	C₁₆H₁₄O₆
化学分子量：	302.28 g/mol
SMILES：	C1C2=CC(=C(C=C2C3C1(COC4=C3C=CC(=C4O)O)O)O)O
来源：	-
结构类型：	新黄酮类
其它名称或标识：	Haematoxylon Hematoxiline Hematoxylin Hemotoxylin Hydroxybrasilin

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%	80	点击购买	2-8℃	现货	-
科华智慧	100ml	5.0-6.0	72	点击购买	RT,12个月	现货	-
科华智慧	5g	高纯，95%	120	点击购买	2-8℃	现货	-
科华智慧	25g	高纯，95%	440	点击购买	2-8℃	现货	-
科华智慧	100g	高纯，95%	1672	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 36 39 0 1 0 0 0 0 0999 V2000 0.6818 -2.9731 -1.4775 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0472 -1.7376 0.6244 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9213 2.4926 -0.6393 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1462 -0.2709 1.4399 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8565 0.9200 1.4475 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4887 2.3267 0.5622 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0908 -2.0856 -0.5221 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0722 -0.6397 -1.0975 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9590 -2.0666 0.7602 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3604 -0.0913 -0.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8494 -0.8917 0.5073 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3207 -2.5938 -0.2556 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1635 0.1254 -0.6789 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1275 -0.4490 0.1625 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0561 1.0418 -0.9288 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0130 -0.5618 1.1853 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3755 1.4366 -1.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2344 1.3781 -0.2581 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2315 0.2901 0.5973 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7079 0.5833 0.7951 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4897 2.1682 -0.7169 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4121 1.5984 0.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1305 -0.6723 -2.1931 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5418 -2.9864 0.8719 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3727 -1.8791 1.6657 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8838 -2.7245 -1.1903 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2812 -3.5881 0.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6925 1.6513 -1.7498 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5821 -2.6594 -1.6679 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3710 -1.1882 1.9964 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6723 1.9049 -1.8163 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6216 3.1840 -1.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4509 2.9180 -1.3768 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8381 0.3874 1.6256 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0310 0.2615 2.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4475 3.2085 0.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 29 1 0 0 0 0 2 12 1 0 0 0 0 2 14 1 0 0 0 0 3 18 1 0 0 0 0 3 33 1 0 0 0 0 4 19 1 0 0 0 0 4 34 1 0 0 0 0 5 20 1 0 0 0 0 5 35 1 0 0 0 0 6 22 1 0 0 0 0 6 36 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 23 1 0 0 0 0 9 11 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 11 1 0 0 0 0 10 15 2 0 0 0 0 11 16 2 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 14 19 1 0 0 0 0 15 18 1 0 0 0 0 15 28 1 0 0 0 0 16 20 1 0 0 0 0 16 30 1 0 0 0 0 17 21 2 0 0 0 0 17 31 1 0 0 0 0 18 20 2 0 0 0 0 19 22 2 0 0 0 0 21 22 1 0 0 0 0 21 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-3,4,6a,9,10-pentol

4.2 InChl

InChI=1S/C16H14O6/c17-10-2-1-8-13-9-4-12(19)11(18)3-7(9)5-16(13,21)6-22-15(8)14(10)20/h1-4,13,17-21H,5-6H2/t13-,16+/m0/s1

4.3 InChlKey

WZUVPPKBWHMQCE-XJKSGUPXSA-N

4.4 Canonical SMILES

C1C2=CC(=C(C=C2C3C1(COC4=C3C=CC(=C4O)O)O)O)O

4.5 lsomeric SMILES

C1C2=CC(=C(C=C2[C@H]3[C@@]1(COC4=C3C=CC(=C4O)O)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 25 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 3.33841 -1.92722 0 0
M  V30 2 C 4.17269 -1.44541 0 0
M  V30 3 C 5.00753 -1.92712 0 0
M  V30 4 C 5.8418 -1.44531 0 0
M  V30 5 C 5.84175 -0.481301 0 0
M  V30 6 C 5.00741 0.000404072 0 0
M  V30 7 C 4.17263 -0.481402 0 0
M  V30 8 C 2.50351 -0.481503 0 0
M  V30 9 C 2.50357 -1.44551 0 0
M  V30 10 C 1.66879 -1.92732 0 0
M  V30 11 O 0.834454 -1.44562 0 0
M  V30 12 C 0.834396 -0.481604 0 0
M  V30 13 C 1.66867 0.000201994 0 0
M  V30 14 C 1.66856 0.963612 0 0
M  V30 15 C 0.834162 1.44522 0 0
M  V30 16 C -0.000116621 0.96341 0 0
M  V30 17 C -0 -0 0 0
M  V30 18 O -0.875284 -0.505487 0 0
M  V30 19 O -0.875523 1.46868 0 0
M  V30 20 O 2.50363 -2.44551 0 0
M  V30 21 O 6.70776 0.0187254 0 0
M  V30 22 O 6.70788 -1.94523 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 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 1 8 9
M  V30 14 1 9 10
M  V30 15 1 9 20
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 19
M  V30 25 1 17 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