CAS号:531-44-2-东莨菪苷 - Scopolin-科华智慧

1. 主信息

英文名:	Scopolin
中文名:	东莨菪苷
CAS编号:	531-44-2
化学分子式：	C₁₆H₁₈O₉
化学分子量：	354.31 g/mol
SMILES：	COC1=C(C=C2C(=C1)C=CC(=O)O2)OC3C(C(C(C(O3)CO)O)O)O
来源：	黄花蒿桑望春玉兰狼毒大戟白芷
结构类型：	香豆素类
其它名称或标识：	scopolin

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%	576	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 43 45 0 1 0 0 0 0 0999 V2000 1.7207 -0.0541 0.6138 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6871 1.1277 -1.1122 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3315 -0.0084 -1.3427 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8940 -1.8706 0.8244 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8301 0.4485 -2.8310 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2133 -1.5207 2.8826 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4061 3.0049 0.6177 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3657 -1.3995 -0.9752 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3136 -2.6020 -0.9019 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0499 -0.5357 -0.9962 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0313 -0.7799 0.5128 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9627 0.4561 -1.4098 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6144 -1.1021 0.9934 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6105 0.0849 -0.8009 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5495 -1.2345 2.5117 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5885 0.9766 -0.6418 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1339 1.9211 0.2263 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3332 -0.1278 -1.0402 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6318 -0.2712 -0.5561 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1971 0.6594 0.3118 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4382 1.7642 0.7043 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5569 0.4475 0.7776 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2453 -0.6239 0.3765 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6684 -1.6235 -0.5417 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3834 2.8633 1.7966 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9432 -1.4776 -1.5483 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4217 0.1053 1.0299 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2489 1.4751 -1.1234 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2537 -2.0430 0.5556 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2573 -0.8568 -1.2411 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1892 -2.0434 2.8757 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8412 -0.3028 3.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9994 -0.6542 -1.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5512 -2.6623 0.3757 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5774 -0.4494 -3.1058 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6543 -0.7977 2.5499 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9314 -0.8633 -1.7301 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8550 2.5071 1.3808 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0008 1.1703 1.4533 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2607 -0.7890 0.7200 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3505 2.4212 1.5435 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1221 2.2534 2.5530 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5576 3.8596 2.2124 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 14 1 0 0 0 0 2 16 1 0 0 0 0 3 10 1 0 0 0 0 3 33 1 0 0 0 0 4 11 1 0 0 0 0 4 34 1 0 0 0 0 5 12 1 0 0 0 0 5 35 1 0 0 0 0 6 15 1 0 0 0 0 6 36 1 0 0 0 0 7 17 1 0 0 0 0 7 25 1 0 0 0 0 8 19 1 0 0 0 0 8 24 1 0 0 0 0 9 24 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 26 1 0 0 0 0 11 13 1 0 0 0 0 11 27 1 0 0 0 0 12 14 1 0 0 0 0 12 28 1 0 0 0 0 13 15 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 21 1 0 0 0 0 18 19 2 0 0 0 0 18 37 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 38 1 0 0 0 0 22 23 2 0 0 0 0 22 39 1 0 0 0 0 23 24 1 0 0 0 0 23 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one

4.2 InChl

InChI=1S/C16H18O9/c1-22-9-4-7-2-3-12(18)23-8(7)5-10(9)24-16-15(21)14(20)13(19)11(6-17)25-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13-,14+,15-,16-/m1/s1

4.3 InChlKey

SGTCGCCQZOUMJJ-YMILTQATSA-N

4.4 Canonical SMILES

COC1=C(C=C2C(=C1)C=CC(=O)O2)OC3C(C(C(C(O3)CO)O)O)O

4.5 lsomeric SMILES

COC1=C(C=C2C(=C1)C=CC(=O)O2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 27 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -1.73205 3 0 0
M  V30 2 O -2.59808 2.5 0 0
M  V30 3 C -2.59808 1.5 0 0
M  V30 4 C -1.73205 1 0 0
M  V30 5 C -1.73205 3.88578e-15 0 0
M  V30 6 C -2.59808 -0.5 0 0
M  V30 7 C -3.4641 5.55112e-15 0 0
M  V30 8 C -3.4641 1 0 0
M  V30 9 C -4.33013 -0.5 0 0
M  V30 10 C -4.33013 -1.5 0 0
M  V30 11 C -3.4641 -2 0 0
M  V30 12 O -3.4641 -3 0 0
M  V30 13 O -2.59808 -1.5 0 0
M  V30 14 O -0.866025 1.5 0 0
M  V30 15 C 1.33227e-15 1 0 0
M  V30 16 C 0.866025 1.5 0 0
M  V30 17 C 1.73205 1 0 0
M  V30 18 C 1.73205 -1.44329e-15 0 0
M  V30 19 C 0.866025 -0.5 0 0
M  V30 20 O 0 -0 0 0
M  V30 21 C 0.866025 -1.5 0 0
M  V30 22 O 1.73205 -2 0 0
M  V30 23 O 2.59808 -0.5 0 0
M  V30 24 O 2.59808 1.5 0 0
M  V30 25 O 0.866025 2.5 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 8
M  V30 4 2 3 4
M  V30 5 1 4 5
M  V30 6 1 4 14
M  V30 7 2 5 6
M  V30 8 1 6 13
M  V30 9 1 6 7
M  V30 10 2 7 8
M  V30 11 1 7 9
M  V30 12 2 9 10
M  V30 13 1 10 11
M  V30 14 2 11 12
M  V30 15 1 11 13
M  V30 16 1 14 15
M  V30 17 1 15 20
M  V30 18 1 15 16
M  V30 19 1 16 17
M  V30 20 1 16 25
M  V30 21 1 17 18
M  V30 22 1 17 24
M  V30 23 1 18 19
M  V30 24 1 18 23
M  V30 25 1 19 20
M  V30 26 1 19 21
M  V30 27 1 21 22
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
白芍	White peony root	Radix Paeoniae Alba
白芷	Dahurian Angelica Root	Radix Angelicae Dahuricae
长毛风毛菊	Hawkweed-like Saussurea	Saussurea superba [Syn. Saussurea hieracioides ]
川射干	Iridis Tectori Rhizoma	-
大黄	root and rhziome of Sorrel Rhubarb	Radix et Rhizoma Rhei
大皂荚	Gleditsiae Fructus	-
当归	root of Chinese Angelica	Radix Angelicae sinensis
地骨皮	root - bark of Chinese Wolfberry	Cortex Lycii Radicis
颠茄	Common Atropa	Atropa belladonna
丁公藤	Stem of Taiwan Erycibe	Caulis Erycibes

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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