CAS号:1000026-77-6-青藤碱N氧化物 - Sinomenine N-oxide-科华智慧

1. 主信息

英文名:	Sinomenine N-oxide
中文名:	青藤碱N氧化物
CAS编号:	1000026-77-6
化学分子式：	C₁₉H₂₃NO₅
化学分子量：	345.4 g/mol
SMILES：	C[N+]1(CCC23CC(=O)C(=CC2C1CC4=C3C(=C(C=C4)OC)O)OC)[O-]
来源：	合成化合物
结构类型：	-
其它名称或标识：	sinomenine N-oxide

2. 供应商与价格

供应商	包装规格	含量	价格(元)	环境要求	货期	说明
科华智慧	5mg	98%	2000	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 48 51 0 1 0 0 0 0 0999 V2000 4.1584 0.3738 -0.7855 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.6194 -3.7858 0.9432 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0107 0.8025 -1.8817 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7853 -2.8624 -1.3687 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6887 2.1745 -0.2943 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1802 1.0656 -0.0900 N 0 3 2 0 0 0 0 0 0 0 0 0 0.6308 -0.1883 -0.9883 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6723 -0.9510 -0.1228 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3823 0.0712 0.7852 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4095 0.8046 -1.8896 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2838 1.7722 -1.0872 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3824 0.7008 1.7711 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3425 0.6291 -0.1156 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0793 -1.2479 -1.8613 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0385 1.0489 1.1772 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0616 -2.1143 0.6244 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9031 2.0856 0.7456 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7433 -2.3159 -1.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0638 -2.7380 0.2451 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6007 1.0314 -0.6008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8536 1.7995 1.9623 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4739 1.7848 0.1861 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1035 2.1631 1.4702 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9532 -3.3940 2.2619 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7853 1.2900 -0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4251 -1.4029 -0.7851 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1683 -0.4315 1.3661 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7233 1.3848 -2.5190 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0535 0.2411 -2.5779 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9498 2.3304 -1.7560 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6838 2.4948 -0.5256 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8051 1.5867 2.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1951 -0.0222 2.5769 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6653 -1.7748 -2.4758 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7924 -0.8505 -2.5823 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6007 -2.4667 1.5001 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4675 1.5486 1.5122 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5820 2.6301 0.0821 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1774 2.7728 1.1828 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5698 2.1105 2.9650 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7758 2.7503 2.0894 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8721 1.2284 -2.0302 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5770 -4.1803 2.6983 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5335 -2.4637 2.2754 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0614 -3.2971 2.8898 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5873 0.3076 -0.5159 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6705 1.7162 -0.5553 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9836 1.1869 0.9962 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 19 1 0 0 0 0 2 24 1 0 0 0 0 3 20 1 0 0 0 0 3 42 1 0 0 0 0 4 18 2 0 0 0 0 5 22 1 0 0 0 0 5 25 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 8 26 1 0 0 0 0 9 12 1 0 0 0 0 9 27 1 0 0 0 0 10 11 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 15 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 15 2 0 0 0 0 13 20 1 0 0 0 0 14 18 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 21 1 0 0 0 0 16 19 2 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 19 1 0 0 0 0 20 22 2 0 0 0 0 21 23 2 0 0 0 0 21 40 1 0 0 0 0 22 23 1 0 0 0 0 23 41 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 25 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 M CHG 2 1 -1 6 1

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4. 国际命名与标识

4.1 IUPAC Name

(1R,9S,10S)-3-hydroxy-4,12-dimethoxy-17-methyl-17-oxido-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one

4.2 InChl

InChI=1S/C19H23NO5/c1-20(23)7-6-19-10-14(21)16(25-3)9-12(19)13(20)8-11-4-5-15(24-2)18(22)17(11)19/h4-5,9,12-13,22H,6-8,10H2,1-3H3/t12-,13+,19-,20?/m1/s1

4.3 InChlKey

IQCNMIIBBLJCAC-SLAUIZBQSA-N

4.4 Canonical SMILES

C[N+]1(CCC23CC(=O)C(=CC2C1CC4=C3C(=C(C=C4)OC)O)OC)[O-]

4.5 lsomeric SMILES

C[N+]1(CC[C@@]23CC(=O)C(=C[C@@H]2[C@@H]1CC4=C3C(=C(C=C4)OC)O)OC)[O-]

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 28 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 3.08658 -0.0982695 0 0
M  V30 2 N 2.19188 -0.338323 0 0 CHG=1
M  V30 3 C 2.1921 -1.26473 0 0
M  V30 4 C 2.99424 -0.80126 0 0
M  V30 5 C 2.53064 0.000658317 0 0
M  V30 6 C 3.33304 -0.462355 0 0
M  V30 7 C 4.13522 0.00103802 0 0
M  V30 8 O 4.93753 -0.461921 0 0
M  V30 9 C 4.135 0.927444 0 0
M  V30 10 C 3.3326 1.39046 0 0
M  V30 11 C 2.53042 0.927064 0 0
M  V30 12 C 1.7285 0.463469 0 0
M  V30 13 C 0.802225 0.463469 0 0
M  V30 14 C 0.802444 -0.462937 0 0
M  V30 15 C 1.60458 0.000531831 0 0
M  V30 16 C 1.60427 0.926938 0 0
M  V30 17 C 0.80183 1.38987 0 0
M  V30 18 C -0.000307053 0.926406 0 0
M  V30 19 C -0 -0 0 0
M  V30 20 O 0.801523 2.31617 0 0
M  V30 21 C 1.60357 2.77959 0 0
M  V30 22 O 2.40632 1.39035 0 0
M  V30 23 O 4.93709 1.39078 0 0
M  V30 24 C 4.93687 2.31708 0 0
M  V30 25 O 2.6554 -1.14036 0 0 CHG=-1
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 2 25
M  V30 5 1 3 4
M  V30 6 1 4 5
M  V30 7 1 5 11
M  V30 8 1 5 15
M  V30 9 1 5 6
M  V30 10 1 6 7
M  V30 11 2 7 8
M  V30 12 1 7 9
M  V30 13 2 9 10
M  V30 14 1 9 23
M  V30 15 1 10 11
M  V30 16 1 11 12
M  V30 17 1 12 13
M  V30 18 1 13 14
M  V30 19 1 14 19
M  V30 20 2 14 15
M  V30 21 1 15 16
M  V30 22 2 16 17
M  V30 23 1 16 22
M  V30 24 1 17 18
M  V30 25 1 17 20
M  V30 26 2 18 19
M  V30 27 1 20 21
M  V30 28 1 23 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

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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