CAS号:51551-29-2-Neoechinulin A - neoechinulin A-科华智慧

1. 主信息

英文名:	neoechinulin A
中文名:	Neoechinulin A
CAS编号:	51551-29-2
化学分子式：	C₁₉H₂₁N₃O₂
化学分子量：	323.4 g/mol
SMILES：	CC1C(=O)NC(=CC2=C(NC3=CC=CC=C32)C(C)(C)C=C)C(=O)N1
来源：	微生物
结构类型：	-
其它名称或标识：	neoechinulin A

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≥96%	3000	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 47 0 1 0 0 0 0 0999 V2000 -2.7930 -0.4448 2.4291 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6911 1.0566 -2.7069 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7978 -0.6984 -0.5656 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5413 0.4299 -0.8251 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8817 0.3238 0.5621 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1610 -2.5410 -0.3555 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5835 -1.1456 -0.1185 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0070 -0.0967 0.4918 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8199 1.0284 0.4537 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9690 0.6259 -0.2301 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4981 -2.6813 -1.7776 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3274 -3.6057 -0.3751 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2132 -3.1106 0.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3247 -0.1689 1.1139 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4865 0.1098 0.5084 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7354 2.3573 0.9145 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0423 1.4892 -0.4771 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8662 1.1646 -0.6183 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7555 -0.0124 1.2803 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8013 3.2320 0.6746 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9360 2.8026 -0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6807 0.8209 -1.4981 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0364 -3.5768 0.6274 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8348 2.6412 -0.2442 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4755 -1.2464 -1.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1926 -2.3559 -2.5616 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2140 -3.7171 -1.9968 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3978 -2.0565 -1.8612 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9103 -3.5613 0.5530 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9440 -4.6274 -0.4874 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0190 -3.4232 -1.2057 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6443 -3.1303 1.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3117 -0.4360 2.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8577 2.7085 1.4498 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9261 1.1557 -1.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7821 0.9364 -1.1744 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6879 0.3570 -1.3716 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7416 4.2582 1.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7522 3.4988 -0.1859 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7787 0.1836 1.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5654 -3.9431 1.5010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5616 -3.6014 -0.3193 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8539 3.2708 -1.1402 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6985 2.9028 0.3766 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9312 2.8982 0.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 2 0 0 0 0 2 22 2 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 3 25 1 0 0 0 0 4 15 1 0 0 0 0 4 22 1 0 0 0 0 4 37 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 5 40 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 16 2 0 0 0 0 10 17 2 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 23 2 0 0 0 0 13 32 1 0 0 0 0 14 15 2 0 0 0 0 14 33 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 16 34 1 0 0 0 0 17 21 1 0 0 0 0 17 35 1 0 0 0 0 18 22 1 0 0 0 0 18 24 1 0 0 0 0 18 36 1 0 0 0 0 20 21 2 0 0 0 0 20 38 1 0 0 0 0 21 39 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

(3S,6Z)-3-methyl-6-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]piperazine-2,5-dione

4.2 InChl

InChI=1S/C19H21N3O2/c1-5-19(3,4)16-13(12-8-6-7-9-14(12)21-16)10-15-18(24)20-11(2)17(23)22-15/h5-11,21H,1H2,2-4H3,(H,20,24)(H,22,23)/b15-10-/t11-/m0/s1

4.3 InChlKey

MYRPIYZIAHOECW-SAIXKJTDSA-N

4.4 Canonical SMILES

CC1C(=O)NC(=CC2=C(NC3=CC=CC=C32)C(C)(C)C=C)C(=O)N1

4.5 lsomeric SMILES

C[C@H]1C(=O)N/C(=C\C2=C(NC3=CC=CC=C32)C(C)(C)C=C)/C(=O)N1

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 26 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 0.360114 1.6942 0 0
M  V30 2 C 0.669131 0.743145 0 0
M  V30 3 C 1.64728 0.535233 0 0
M  V30 4 O 2.31641 1.27838 0 0
M  V30 5 N 1.9563 -0.415823 0 0
M  V30 6 C 1.28716 -1.15897 0 0
M  V30 7 C 1.59618 -2.11002 0 0
M  V30 8 C 2.57433 -2.31794 0 0
M  V30 9 C 2.98107 -3.23148 0 0
M  V30 10 N 3.97559 -3.12695 0 0
M  V30 11 C 4.1835 -2.14881 0 0
M  V30 12 C 5.04952 -1.64881 0 0
M  V30 13 C 5.04952 -0.648806 0 0
M  V30 14 C 4.1835 -0.148806 0 0
M  V30 15 C 3.31747 -0.648806 0 0
M  V30 16 C 3.31747 -1.64881 0 0
M  V30 17 C 2.48107 -4.09751 0 0
M  V30 18 C 1.61504 -4.59751 0 0
M  V30 19 C 1.61504 -3.59751 0 0
M  V30 20 C 2.98107 -4.96353 0 0
M  V30 21 C 2.48107 -5.82956 0 0
M  V30 22 C 0.309017 -0.951057 0 0
M  V30 23 O -0.360114 -1.6942 0 0
M  V30 24 N 0 -0 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 24
M  V30 3 1 2 3
M  V30 4 2 3 4
M  V30 5 1 3 5
M  V30 6 1 5 6
M  V30 7 2 6 7
M  V30 8 1 6 22
M  V30 9 1 7 8
M  V30 10 1 8 16
M  V30 11 2 8 9
M  V30 12 1 9 10
M  V30 13 1 9 17
M  V30 14 1 10 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 18
M  V30 22 1 17 19
M  V30 23 1 17 20
M  V30 24 2 20 21
M  V30 25 2 22 23
M  V30 26 1 22 24
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
白花丹	Whiteflower Leadword	Plumbago zeylanica
雪莲	Snow Lotus	Saussurea involucrata

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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