CAS号:67909-49-3-去氢吴茱萸碱 - Dehydroevodiamine-科华智慧

1. 主信息

英文名:	Dehydroevodiamine
中文名:	去氢吴茱萸碱
CAS编号:	67909-49-3
化学分子式：	C₁₉H₁₅N₃O
化学分子量：	301.3 g/mol
SMILES：	CN1C2=CC=CC=C2C(=O)N3C1=C4C(=C5C=CC=CC5=N4)CC3
来源：	-
结构类型：	吲哚类生物碱
其它名称或标识：	dehydroevodiamine dehydroevodiamine chloride

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%	320	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 38 42 0 0 0 0 0 0 0999 V2000 2.6928 -2.6970 0.2701 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8287 -1.3010 0.2533 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2332 1.0994 0.3795 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7454 1.3437 0.1476 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3310 0.0226 0.2602 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3993 -2.2966 -0.2797 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0944 -2.4272 0.4903 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9354 -0.9268 -0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0128 0.1725 0.1337 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1889 -0.4809 -0.1351 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2002 -1.5740 0.1794 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5990 0.8927 0.0638 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0990 -0.4165 -0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9812 0.9690 0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8602 2.4468 0.8171 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4842 -1.0439 -0.3284 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5036 1.9460 -0.1768 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4474 -0.6609 -0.3517 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1922 1.8185 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5406 -0.2150 -0.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8456 1.7048 -0.4863 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3179 0.4018 -0.5698 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3843 1.2220 -0.1833 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2828 -2.4588 1.5716 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3890 -3.3744 0.2263 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1113 -3.0603 0.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2062 -2.4593 -1.3474 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6541 3.0909 -0.0443 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6383 2.9092 1.4363 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0197 2.4333 1.4683 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6004 -2.1131 -0.4564 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1834 2.9847 -0.1473 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8350 -1.6731 -0.4307 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0890 2.8898 0.1025 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5446 -0.5993 -0.4908 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5176 2.5390 -0.6662 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3597 0.2131 -0.8105 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2903 1.8192 -0.2088 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 5 1 0 0 0 0 2 7 1 0 0 0 0 2 11 1 0 0 0 0 3 5 1 0 0 0 0 3 12 1 0 0 0 0 3 15 1 0 0 0 0 4 9 1 0 0 0 0 4 14 2 0 0 0 0 5 9 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 14 1 0 0 0 0 10 16 1 0 0 0 0 11 13 1 0 0 0 0 12 13 1 0 0 0 0 12 17 2 0 0 0 0 13 18 2 0 0 0 0 14 19 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 16 20 2 0 0 0 0 16 31 1 0 0 0 0 17 21 1 0 0 0 0 17 32 1 0 0 0 0 18 22 1 0 0 0 0 18 33 1 0 0 0 0 19 23 2 0 0 0 0 19 34 1 0 0 0 0 20 23 1 0 0 0 0 20 35 1 0 0 0 0 21 22 2 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,3,5,7,9,15,17,19-octaen-14-one

4.2 InChl

InChI=1S/C19H15N3O/c1-21-16-9-5-3-7-14(16)19(23)22-11-10-13-12-6-2-4-8-15(12)20-17(13)18(21)22/h2-9H,10-11H2,1H3

4.3 InChlKey

VXHNSVKJHXSKKM-UHFFFAOYSA-N

4.4 Canonical SMILES

CN1C2=CC=CC=C2C(=O)N3C1=C4C(=C5C=CC=CC5=N4)CC3

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 1.72105 2.9346 0 0
M  V30 2 N 0.839794 2.42566 0 0
M  V30 3 C -0.000293579 2.91055 0 0
M  V30 4 C -0.000410996 3.88053 0 0
M  V30 5 C -0.840499 4.36542 0 0
M  V30 6 C -1.68047 3.88033 0 0
M  V30 7 C -1.68035 2.91035 0 0
M  V30 8 C -0.840264 2.42546 0 0
M  V30 9 C -0.840147 1.45548 0 0
M  V30 10 O -1.7214 0.946542 0 0
M  V30 11 N -5.87451e-05 0.970588 0 0
M  V30 12 C 0.839912 1.45568 0 0
M  V30 13 C 1.68045 0.97069 0 0
M  V30 14 C 1.6805 0.000101713 0 0
M  V30 15 C 3.36101 0.000203426 0 0
M  V30 16 C 4.20154 -0.484788 0 0
M  V30 17 C 5.04151 0.000305139 0 0
M  V30 18 C 5.04145 0.970893 0 0
M  V30 19 C 4.20142 1.45588 0 0
M  V30 20 C 3.36095 0.970792 0 0
M  V30 21 N 2.52042 1.45578 0 0
M  V30 22 C 0.840029 -0.484991 0 0
M  V30 23 C 0 -0 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 12
M  V30 3 1 2 3
M  V30 4 1 3 8
M  V30 5 2 3 4
M  V30 6 1 4 5
M  V30 7 2 5 6
M  V30 8 1 6 7
M  V30 9 2 7 8
M  V30 10 1 8 9
M  V30 11 2 9 10
M  V30 12 1 9 11
M  V30 13 1 11 23
M  V30 14 1 11 12
M  V30 15 2 12 13
M  V30 16 1 13 21
M  V30 17 1 13 14
M  V30 18 2 14 15
M  V30 19 1 14 22
M  V30 20 1 15 20
M  V30 21 1 15 16
M  V30 22 2 16 17
M  V30 23 1 17 18
M  V30 24 2 18 19
M  V30 25 1 19 20
M  V30 26 2 20 21
M  V30 27 1 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
秦艽	root of Largeleaf Gentian	Radix Gentiae macrophyllae
三七	Sanchi	Radix Notoginseng
吴茱萸	Medicil Evodia Fruit	Fructus Evodiae

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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