CAS号:26904-64-3-氧化槐果碱 - Matridin-15-one, 13,14-didehydro-, 1-oxide-科华智慧

1. 主信息

英文名:	Matridin-15-one, 13,14-didehydro-, 1-oxide
中文名:	氧化槐果碱
CAS编号:	26904-64-3
化学分子式：	C₁₅H₂₂N₂O₂
化学分子量：	262.35 g/mol
SMILES：	C1CC2CN3C(CC=CC3=O)C4C2[N+](C1)(CCC4)[O-]
来源：	苦参
结构类型：	哌啶类生物碱
其它名称或标识：	1H,5H,10H-Dipyrido(2,1-f:3',2',1'-ij)(1,6)naphthyridin-10-one, 2,3,6,7,7a,8,13,13a,13b,13c-decahydro-, 4-oxide, (7aS,13aR,13bR,13cS)- oxysophocarpine sophocarpidine

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%	240	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 41 44 0 1 0 0 0 0 0999 V2000 1.3704 0.0484 1.6105 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.0633 -2.2513 0.4812 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0980 0.2678 0.4728 N 0 3 1 0 0 0 0 0 0 0 0 0 -1.4743 -0.6432 -0.1125 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2803 0.1045 -0.8223 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1339 1.1211 -0.9569 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7629 -1.3205 -1.0398 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0940 0.7896 -0.0620 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6862 2.5488 -0.7843 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6441 1.6788 0.5294 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4130 -1.6546 -0.1244 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2491 -0.7175 0.4454 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9004 -2.3453 -0.9274 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5261 2.7128 0.4777 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7562 -2.1545 0.3215 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2797 1.6939 -0.4493 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7447 -1.0770 0.2897 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5641 1.2318 0.1434 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7745 -0.0334 0.5073 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0149 0.3183 -1.6134 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2166 1.0492 -1.9979 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3813 -1.3768 -2.0697 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8571 0.9871 0.9905 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1119 3.2965 -0.7985 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3212 2.7789 -1.6508 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3307 1.7913 -0.3175 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2085 1.7585 1.4653 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8439 -2.6137 -0.4382 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1012 -1.7980 0.9153 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8048 -0.5741 1.3789 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8873 -0.4413 -0.4016 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5477 -2.2453 -1.8087 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5010 -3.3659 -0.9518 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9615 3.7182 0.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8855 2.6275 1.3627 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1795 -2.4339 1.2105 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6168 -2.8318 0.2801 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4036 1.7397 -1.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0915 2.7150 -0.0999 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3601 1.9601 0.2673 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7276 -0.3434 0.9213 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 17 2 0 0 0 0 3 5 1 0 0 0 0 3 10 1 0 0 0 0 3 12 1 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 4 17 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 11 1 0 0 0 0 7 13 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 14 1 0 0 0 0 10 26 1 0 0 0 0 10 27 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 18 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 18 19 2 0 0 0 0 18 40 1 0 0 0 0 19 41 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,13R,17S)-13-oxido-7-aza-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-6-one

4.2 InChl

InChI=1S/C15H22N2O2/c18-14-7-1-6-13-12-5-3-9-17(19)8-2-4-11(15(12)17)10-16(13)14/h1,7,11-13,15H,2-6,8-10H2/t11-,12+,13+,15-,17+/m0/s1

4.3 InChlKey

QMGGMESMCJCABO-JARXUMMXSA-N

4.4 Canonical SMILES

C1CC2CN3C(CC=CC3=O)C4C2[N+](C1)(CCC4)[O-]

4.5 lsomeric SMILES

C1C[C@H]2CN3[C@H](CC=CC3=O)[C@@H]4[C@H]2[N@@+](C1)(CCC4)[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 2.52661 2.37172 0 0
M  V30 2 C 1.70699 2.86032 0 0
M  V30 3 C 0.863358 2.39366 0 0
M  V30 4 C 0.0380356 2.88235 0 0
M  V30 5 N -0.793857 2.41553 0 0
M  V30 6 C -0.80646 1.46045 0 0
M  V30 7 C -1.63988 0.99383 0 0
M  V30 8 C -2.46071 1.48228 0 0
M  V30 9 C -2.4481 2.43736 0 0
M  V30 10 C -1.61468 2.90399 0 0
M  V30 11 O -1.60202 3.86323 0 0
M  V30 12 C 0.0126785 0.960782 0 0
M  V30 13 C 0.850755 1.43859 0 0
M  V30 14 N 1.68163 0.938759 0 0 CHG=1
M  V30 15 C 2.51401 1.41664 0 0
M  V30 16 C 1.66896 -0.0220236 0 0
M  V30 17 C 0.836804 -0.483129 0 0
M  V30 18 C -0 -0 0 0
M  V30 19 O 2.50283 0.444756 0 0 CHG=-1
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 15
M  V30 2 1 1 2
M  V30 3 1 2 3
M  V30 4 1 3 13
M  V30 5 1 3 4
M  V30 6 1 4 5
M  V30 7 1 5 10
M  V30 8 1 5 6
M  V30 9 1 6 7
M  V30 10 1 6 12
M  V30 11 1 7 8
M  V30 12 2 8 9
M  V30 13 1 9 10
M  V30 14 2 10 11
M  V30 15 1 12 18
M  V30 16 1 12 13
M  V30 17 1 13 14
M  V30 18 1 14 15
M  V30 19 1 14 16
M  V30 20 1 14 19
M  V30 21 1 16 17
M  V30 22 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