CAS号:6451-73-6-金黄紫堇碱 - (S)-Scoulerine-科华智慧

1. 主信息

英文名:	(S)-Scoulerine
中文名:	金黄紫堇碱
CAS编号:	6451-73-6
化学分子式：	C₁₉H₂₁NO₄
化学分子量：	327.4 g/mol
SMILES：	COC1=C(C2=C(CC3C4=CC(=C(C=C4CCN3C2)OC)O)C=C1)O
来源：	-
结构类型：	-
其它名称或标识：	aequaline aequaline, (S)-isomer discretamine discretamine, (+-)-isomer discretamine, (R)-isomer

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%	1280	点击购买	2-8℃	现货	-
科华智慧	10mg	HPLC≥98%	2048	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 45 48 0 1 0 0 0 0 0999 V2000 4.4784 -1.7349 0.1707 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9970 0.2335 -0.0239 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0478 0.4600 -0.3833 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5074 2.4264 0.8050 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2304 -1.4183 -0.1131 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.3273 -0.1706 0.4644 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4065 1.0158 -0.2083 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5639 -2.5890 0.2688 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8432 -0.0543 0.3165 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6335 -1.5939 0.2995 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9484 -2.4868 -0.3661 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6125 -1.1721 -0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9073 0.8593 -0.2368 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4938 -0.3983 -0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5086 1.1442 0.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0049 -1.0581 -0.1854 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8887 -0.5267 -0.0653 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7215 1.9635 -0.5224 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8962 1.2453 0.5086 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6433 0.1471 0.0968 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6914 0.5801 -0.3397 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1081 1.8234 -0.5713 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5105 0.6391 -1.2915 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7559 0.6651 0.8376 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1239 -0.1572 1.5461 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1749 1.9445 0.3269 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0592 1.1356 -1.2437 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6444 -2.6712 1.3611 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0915 -3.5101 -0.0939 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0344 -2.4671 -0.2298 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7028 -1.7871 1.3783 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5661 -3.3135 0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8708 -2.5904 -1.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9501 2.0122 0.9646 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5928 -1.9181 -0.4983 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2783 2.9390 -0.7064 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7271 2.6894 -0.7899 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4393 -1.6421 0.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4684 2.3099 0.7102 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2479 -0.0934 -2.0613 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1283 1.6269 -1.5677 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6001 0.6938 -1.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4150 -0.0331 1.6085 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6286 1.6959 1.1831 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8186 0.4880 0.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 38 1 0 0 0 0 2 20 1 0 0 0 0 2 23 1 0 0 0 0 3 21 1 0 0 0 0 3 24 1 0 0 0 0 4 19 1 0 0 0 0 4 39 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 25 1 0 0 0 0 7 13 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 11 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 12 1 0 0 0 0 9 15 2 0 0 0 0 10 14 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 11 33 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 17 1 0 0 0 0 15 19 1 0 0 0 0 15 34 1 0 0 0 0 16 20 1 0 0 0 0 16 35 1 0 0 0 0 17 21 2 0 0 0 0 18 22 2 0 0 0 0 18 36 1 0 0 0 0 19 20 2 0 0 0 0 21 22 1 0 0 0 0 22 37 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(13aS)-3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,9-diol

4.2 InChl

InChI=1S/C19H21NO4/c1-23-17-4-3-11-7-15-13-9-16(21)18(24-2)8-12(13)5-6-20(15)10-14(11)19(17)22/h3-4,8-9,15,21-22H,5-7,10H2,1-2H3/t15-/m0/s1

4.3 InChlKey

KNWVMRVOBAFFMH-HNNXBMFYSA-N

4.4 Canonical SMILES

COC1=C(C2=C(CC3C4=CC(=C(C=C4CCN3C2)OC)O)C=C1)O

4.5 lsomeric SMILES

COC1=C(C2=C(C[C@H]3C4=CC(=C(C=C4CCN3C2)OC)O)C=C1)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 27 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 0.866025 -2.5 0 0
M  V30 2 O 0.866025 -1.5 0 0
M  V30 3 C 1.92296e-16 -1 0 0
M  V30 4 C -0.866025 -1.5 0 0
M  V30 5 C -1.73205 -1 0 0
M  V30 6 C -1.73205 -3.33067e-16 0 0
M  V30 7 C -2.59808 0.5 0 0
M  V30 8 C -3.4641 -8.88178e-16 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 -5.19615 2 0 0
M  V30 12 C -6.06218 1.5 0 0
M  V30 13 C -6.06218 0.5 0 0
M  V30 14 C -5.19615 -9.99201e-16 0 0
M  V30 15 C -5.19615 -1 0 0
M  V30 16 C -4.33013 -1.5 0 0
M  V30 17 N -3.4641 -1 0 0
M  V30 18 C -2.59808 -1.5 0 0
M  V30 19 O -6.9282 2 0 0
M  V30 20 C -7.79423 1.5 0 0
M  V30 21 O -5.19615 3 0 0
M  V30 22 C -0.866025 0.5 0 0
M  V30 23 C -0 -0 0 0
M  V30 24 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 23
M  V30 4 2 3 4
M  V30 5 1 4 5
M  V30 6 1 4 24
M  V30 7 1 5 18
M  V30 8 2 5 6
M  V30 9 1 6 7
M  V30 10 1 6 22
M  V30 11 1 7 8
M  V30 12 1 8 17
M  V30 13 1 8 9
M  V30 14 1 9 14
M  V30 15 2 9 10
M  V30 16 1 10 11
M  V30 17 2 11 12
M  V30 18 1 11 21
M  V30 19 1 12 13
M  V30 20 1 12 19
M  V30 21 2 13 14
M  V30 22 1 14 15
M  V30 23 1 15 16
M  V30 24 1 16 17
M  V30 25 1 17 18
M  V30 26 1 19 20
M  V30 27 2 22 23
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
白屈菜	Chelidonii Herba	-
丁公藤	Stem of Taiwan Erycibe	Caulis Erycibes
苦地丁	all - grass of Bunge Corydalis	Herba Corydalis bungeae
延胡索	Corydalis tuber	Rhizoma Corydalis

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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