CAS号:16837-52-8-氧化苦参碱 - Oxymatrine-科华智慧

1. 主信息

英文名:	Oxymatrine
中文名:	氧化苦参碱
CAS编号:	16837-52-8
化学分子式：	C₁₅H₂₄N₂O₂
化学分子量：	264.36 g/mol
SMILES：	C1CC2C3CCC[N+]4(C3C(CCC4)CN2C(=O)C1)[O-]
来源：	苦参苦豆子山豆根
结构类型：	哌啶类生物碱
其它名称或标识：	oxymatrine

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%	72	点击购买	2-8℃	现货	-
科华智慧	1g	≥98%(HPLC)	80	点击购买	2-8℃	现货	-
科华智慧	5g	≥98%(HPLC)	320	点击购买	2-8℃	现货	-
科华智慧	25g	≥98%(HPLC)	1280	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 46 0 1 0 0 0 0 0999 V2000 1.4767 0.1238 1.6041 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.1390 -2.2410 0.3379 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1402 0.2701 0.4163 N 0 3 1 0 0 0 0 0 0 0 0 0 -1.4963 -0.6337 -0.0431 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2503 0.0443 -0.8233 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1072 1.0718 -0.9530 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7117 -1.3881 -0.9300 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0727 0.7906 0.0222 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6881 2.4968 -0.8899 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4372 -1.6463 0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7018 1.6746 0.3647 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8389 -2.4217 -0.8028 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2769 -0.7304 0.3853 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5915 2.7172 0.3176 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7590 -2.1636 0.3857 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2309 1.7661 -0.2312 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4559 1.3470 0.5553 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8125 -1.0629 0.1655 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8977 -0.0147 0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9433 0.2041 -1.6631 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3031 0.9521 -1.9675 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2902 -1.5015 -1.9397 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7498 0.9450 1.0578 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0968 3.2579 -0.9128 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2837 2.6646 -1.7977 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8589 -2.6367 -0.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1056 -1.6752 1.0877 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3417 1.7318 -0.5232 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3175 1.7989 1.2626 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4430 -2.3915 -1.7193 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4253 -3.4350 -0.7397 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8882 -0.5360 1.2737 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8669 -0.5183 -0.5136 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0361 3.7173 0.2631 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9955 2.6844 1.2367 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2230 -2.3729 1.3185 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6068 -2.8570 0.3475 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4751 1.8029 -1.3004 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9524 2.7801 0.0742 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2627 2.0737 0.4104 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2263 1.3195 1.6273 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2245 0.0327 -0.9720 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7517 -0.3494 0.6735 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 18 2 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 3 13 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 20 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 21 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 22 1 0 0 0 0 8 16 1 0 0 0 0 8 23 1 0 0 0 0 9 14 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 14 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 15 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 15 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 17 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 19 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 19 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 M CHG 2 1 -1 3 1

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4. 国际命名与标识

4.1 IUPAC Name

(1R,2R,9S,17S)-13-oxido-7-aza-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one

4.2 InChl

InChI=1S/C15H24N2O2/c18-14-7-1-6-13-12-5-3-9-17(19)8-2-4-11(15(12)17)10-16(13)14/h11-13,15H,1-10H2/t11-,12+,13+,15-,17?/m0/s1

4.3 InChlKey

XVPBINOPNYFXID-LHDUFFHYSA-N

4.4 Canonical SMILES

C1CC2C3CCC[N+]4(C3C(CCC4)CN2C(=O)C1)[O-]

4.5 lsomeric SMILES

C1C[C@@H]2[C@H]3CCC[N+]4([C@H]3[C@@H](CCC4)CN2C(=O)C1)[O-]

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 22 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -0.00416386 0.954425 0 0
M  V30 2 C -0.832802 1.42803 0 0
M  V30 3 C -1.65728 0.947213 0 0
M  V30 4 C -2.49241 1.42938 0 0
M  V30 5 C -2.49945 2.38873 0 0
M  V30 6 C -3.32866 2.86075 0 0
M  V30 7 C -4.15358 2.37881 0 0
M  V30 8 N -4.15915 1.41909 0 0 CHG=1
M  V30 9 C -3.31733 0.947434 0 0
M  V30 10 C -3.31697 -0.0224296 0 0
M  V30 11 C -4.14682 -0.507251 0 0
M  V30 12 C -4.97127 -0.0320608 0 0
M  V30 13 C -4.989 0.934264 0 0
M  V30 14 C -2.47804 -0.489156 0 0
M  V30 15 N -1.65311 -0.00721201 0 0
M  V30 16 C -0.824475 -0.480819 0 0
M  V30 17 O -0.820288 -1.44036 0 0
M  V30 18 C 0 -0 0 0
M  V30 19 O -4.9952 1.88751 0 0 CHG=-1
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 18
M  V30 2 1 1 2
M  V30 3 1 2 3
M  V30 4 1 3 15
M  V30 5 1 3 4
M  V30 6 1 4 9
M  V30 7 1 4 5
M  V30 8 1 5 6
M  V30 9 1 6 7
M  V30 10 1 7 8
M  V30 11 1 8 13
M  V30 12 1 8 9
M  V30 13 1 8 19
M  V30 14 1 9 10
M  V30 15 1 10 11
M  V30 16 1 10 14
M  V30 17 1 11 12
M  V30 18 1 12 13
M  V30 19 1 14 15
M  V30 20 1 15 16
M  V30 21 2 16 17
M  V30 22 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