CAS号:518-17-2-吴茱萸碱 - Evodiamine-科华智慧

1. 主信息

英文名:	Evodiamine
中文名:	吴茱萸碱
CAS编号:	518-17-2
化学分子式：	C₁₉H₁₇N₃O
化学分子量：	303.4 g/mol
SMILES：	CN1C2C3=C(CCN2C(=O)C4=CC=CC=C41)C5=CC=CC=C5N3
来源：	吴茱萸
结构类型：	吲哚类生物碱
其它名称或标识：	evodiamine evodiamine, (S)-isomer isoevodiamine

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%	60	点击购买	2-8℃	现货	-
科华智慧	1g	≥98%	160	点击购买	2-8℃	现货	-
科华智慧	5g	≥98%	301	点击购买	2-8℃	现货	-
科华智慧	25g	≥98%	1001	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 40 44 0 1 0 0 0 0 0999 V2000 -2.2651 -2.6378 -0.7073 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9399 -1.5213 0.8344 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4514 0.8295 1.3131 N 0 0 3 0 0 0 0 0 0 0 0 0 1.5381 1.1861 0.6716 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4628 -0.2394 1.3957 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8804 -0.0067 0.7628 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6874 -0.9898 0.2165 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0104 -2.6563 0.9945 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2552 -2.4213 0.1408 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8794 -0.3614 -0.2378 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9526 -1.6064 -0.1167 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4051 0.8208 0.3087 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7599 1.0003 0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6712 -0.3476 -0.4238 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3236 1.9610 2.2233 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0509 -0.8145 -0.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1669 1.9610 -0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 1.9293 -0.2488 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6392 -0.3685 -1.4429 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0579 0.1048 -1.1915 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9128 1.4552 -0.8811 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1298 1.9442 -1.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3642 0.7789 -1.7459 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2856 -0.4469 2.4602 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4905 -3.5955 0.7009 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2470 -2.7283 2.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0322 -2.6563 -0.9074 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0563 -3.0915 0.4697 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1901 2.0754 1.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2783 2.1768 2.7155 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9806 2.8555 1.6925 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5975 1.7547 3.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1784 -1.8643 -1.1253 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0199 2.9016 0.5082 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6485 2.9814 -0.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8441 -1.2729 -2.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9632 -0.2402 -1.6839 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7076 2.1521 -1.1344 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6930 2.8448 -1.2578 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1113 0.7610 -2.5333 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 8 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 6 1 0 0 0 0 4 13 1 0 0 0 0 4 29 1 0 0 0 0 5 6 1 0 0 0 0 5 24 1 0 0 0 0 6 7 2 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 13 1 0 0 0 0 10 16 2 0 0 0 0 11 14 1 0 0 0 0 12 14 1 0 0 0 0 12 17 2 0 0 0 0 13 18 2 0 0 0 0 14 19 2 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 20 1 0 0 0 0 16 33 1 0 0 0 0 17 22 1 0 0 0 0 17 34 1 0 0 0 0 18 21 1 0 0 0 0 18 35 1 0 0 0 0 19 23 1 0 0 0 0 19 36 1 0 0 0 0 20 21 2 0 0 0 0 20 37 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 40 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(1S)-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one

4.2 InChl

InChI=1S/C19H17N3O/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/h2-9,18,20H,10-11H2,1H3/t18-/m0/s1

4.3 InChlKey

TXDUTHBFYKGSAH-SFHVURJKSA-N

4.4 Canonical SMILES

CN1C2C3=C(CCN2C(=O)C4=CC=CC=C41)C5=CC=CC=C5N3

4.5 lsomeric SMILES

CN1[C@@H]2C3=C(CCN2C(=O)C4=CC=CC=C41)C5=CC=CC=C5N3

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 27 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -0.799366 1.47882 0 0
M  V30 2 N -1.68062 0.969881 0 0
M  V30 3 C -1.6805 -0.000101713 0 0
M  V30 4 C -0.839971 -0.485093 0 0
M  V30 5 C -0.839912 -1.45568 0 0
M  V30 6 C -1.68039 -1.94077 0 0
M  V30 7 C -2.52042 -1.45578 0 0
M  V30 8 N -2.52047 -0.485195 0 0
M  V30 9 C -3.36056 -0.000305085 0 0
M  V30 10 O -4.24182 -0.509241 0 0
M  V30 11 C -3.36068 0.969677 0 0
M  V30 12 C -4.20077 1.45457 0 0
M  V30 13 C -4.20089 2.42455 0 0
M  V30 14 C -3.36091 2.90964 0 0
M  V30 15 C -2.52083 2.42475 0 0
M  V30 16 C -2.52071 1.45477 0 0
M  V30 17 C 0.840592 -1.45558 0 0
M  V30 18 C 1.68113 -1.94057 0 0
M  V30 19 C 2.5211 -1.45548 0 0
M  V30 20 C 2.52104 -0.484889 0 0
M  V30 21 C 1.68101 0.000101744 0 0
M  V30 22 C 0.840533 -0.484991 0 0
M  V30 23 N 0 -0 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 16
M  V30 3 1 2 3
M  V30 4 1 3 8
M  V30 5 1 3 4
M  V30 6 1 4 23
M  V30 7 2 4 5
M  V30 8 1 5 6
M  V30 9 1 5 17
M  V30 10 1 6 7
M  V30 11 1 7 8
M  V30 12 1 8 9
M  V30 13 2 9 10
M  V30 14 1 9 11
M  V30 15 1 11 16
M  V30 16 2 11 12
M  V30 17 1 12 13
M  V30 18 2 13 14
M  V30 19 1 14 15
M  V30 20 2 15 16
M  V30 21 1 17 22
M  V30 22 2 17 18
M  V30 23 1 18 19
M  V30 24 2 19 20
M  V30 25 1 20 21
M  V30 26 2 21 22
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
波士吴茱萸	Guizhou Evodia	Evodia rutaecarpa var. bodinieri
华南吴茱萸	South China Evodia	Evodia austrosinensis
毛脉吴茱萸	-	-
秦艽	root of Largeleaf Gentian	Radix Gentiae macrophyllae
青风藤	Caulis Sinomenii	-
三七	Sanchi	Radix Notoginseng
少果吴茱萸	-	-
石斛	Officinal Evodia	Evodia rutaecarpa var. officinalis
吴芋	fruit of Diverseflower Evodia	Fructus Evodiae
吴茱萸根	Evodia rutaecarpa(Juss.)Benth	-

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7. 相关靶点

基因靶点	靶点位置	参考文献
IL6	7p15.3	23032719
JAK2	9p24.1	23032719
MAPK1	22q11.22	23032719
MAPK3	16p11.2	23032719
SRC	20q11.23	23032719
STAT3	17q21.2	23032719
TRPV1	17p13.2	23025809

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8. 相关疾病

疾病名称	疾病类型	参考文献
Coronary Artery Disease	disease	23025809
Fatty Liver	disease	23025809
Hyperlipidemia	disease	23025809
Liver neoplasms	group	23032719

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