CAS号:38710-26-8-千里光非林N-氧化物 - Seneciphylline N-oxide-科华智慧

1. 主信息

英文名:	Seneciphylline N-oxide
中文名:	千里光非林N-氧化物
CAS编号:	38710-26-8
化学分子式：	C₁₈H₂₃NO₆
化学分子量：	349.4 g/mol
SMILES：	CC=C1CC(=C)C(C(=O)OCC2=CC[N+]3(C2C(CC3)OC1=O)[O-])(C)O
来源：	合成化合物
结构类型：	-
其它名称或标识：	-

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	1mg	HPLC≥95%	768	-20℃	现货	-
科华智慧	5mg	HPLC≥95%	1920	-20℃	现货	-

回顶

3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 48 50 0 1 0 0 0 0 0999 V2000 -0.6175 0.9178 -0.1316 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6386 -0.9393 -0.2123 O 0 5 0 0 0 0 0 0 0 0 0 0 0.8530 -1.7677 -0.9103 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0858 2.8598 -1.2679 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7146 -1.4082 1.2309 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4501 -2.7927 1.0689 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4350 -0.5010 0.2666 N 0 3 1 0 0 0 0 0 0 0 0 0 -2.3144 -0.7399 -0.7601 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7036 0.6418 -1.0377 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4776 0.9852 0.4999 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8814 1.5752 -0.7647 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0213 -1.3021 1.4886 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4502 -1.8173 -0.1749 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8592 -2.1328 1.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3799 -2.5070 -0.9498 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1076 2.0427 -0.3791 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.1429 0.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6909 -2.0309 0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0050 -1.2619 -0.0017 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0103 0.9182 0.9703 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7276 0.2277 -0.1914 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8402 -1.9562 -1.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4541 3.3628 1.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1120 0.8990 -1.2938 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6867 4.5837 0.7281 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8295 -1.1065 -1.6580 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3394 0.7079 -2.0693 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8585 1.2209 1.3709 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5139 1.2837 0.6813 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6052 1.5235 -1.5863 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5993 2.6195 -0.6096 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8769 -1.9166 1.7850 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7488 -0.6212 2.2985 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4230 -2.9068 1.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2208 -3.5332 -0.5959 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6765 -2.5917 -2.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7649 1.1646 1.7288 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3221 0.2165 1.4572 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8401 -1.5131 -1.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9913 -3.0151 -0.8427 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3596 -1.9165 -2.0706 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2692 3.4980 1.8113 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9309 -2.3489 1.3497 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6265 0.4189 -2.1179 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9407 1.9634 -1.4107 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8192 5.3392 1.5113 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3918 4.4132 0.6580 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 5.0153 -0.2027 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 16 1 0 0 0 0 2 7 1 0 0 0 0 3 15 1 0 0 0 0 3 18 1 0 0 0 0 4 16 2 0 0 0 0 5 19 1 0 0 0 0 5 43 1 0 0 0 0 6 18 2 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 26 1 0 0 0 0 9 11 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 14 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 17 1 0 0 0 0 17 20 1 0 0 0 0 17 23 2 0 0 0 0 18 19 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 21 24 2 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 23 25 1 0 0 0 0 23 42 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 2 -1 7 1

回顶

4. 国际命名与标识

4.1 IUPAC Name

(1R,4E,7R,17R)-4-ethylidene-7-hydroxy-7-methyl-6-methylidene-14-oxido-2,9-dioxa-14-azoniatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione

4.2 InChl

InChI=1S/C18H23NO6/c1-4-12-9-11(2)18(3,22)17(21)24-10-13-5-7-19(23)8-6-14(15(13)19)25-16(12)20/h4-5,14-15,22H,2,6-10H2,1,3H3/b12-4+/t14-,15-,18-,19?/m1/s1

4.3 InChlKey

COHUFMBRBUPZPA-HPHFTHPTSA-N

4.4 Canonical SMILES

CC=C1CC(=C)C(C(=O)OCC2=CC[N+]3(C2C(CC3)OC1=O)[O-])(C)O

4.5 lsomeric SMILES

C/C=C/1\CC(=C)[C@@](C(=O)OCC2=CC[N+]3([C@H]2[C@@H](CC3)OC1=O)[O-])(C)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 27 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 0.764483 -1.5145 0 0
M  V30 2 C 1.20459 -0.601605 0 0
M  V30 3 C 0.634056 0.235992 0 0
M  V30 4 C 1.08581 0.739613 0 0
M  V30 5 C 1.25178 1.39549 0 0
M  V30 6 C 2.26521 1.38922 0 0
M  V30 7 C 1.09394 2.05337 0 0
M  V30 8 C 0.648439 2.56254 0 0
M  V30 9 O 1.22929 3.39301 0 0
M  V30 10 O 0.0173503 2.80635 0 0
M  V30 11 C -0.654757 2.72895 0 0
M  V30 12 C -1.21391 2.34808 0 0
M  V30 13 C -2.03483 2.82204 0 0
M  V30 14 C -2.8368 2.35811 0 0
M  V30 15 N -2.8426 1.42094 0 0 CHG=1
M  V30 16 C -1.21971 1.41091 0 0
M  V30 17 C -1.2255 0.473458 0 0
M  V30 18 C -2.02747 0.00953204 0 0
M  V30 19 C -2.84839 0.483492 0 0
M  V30 20 O -0.671099 0.0856996 0 0
M  V30 21 C 0 -0 0 0
M  V30 22 O 0.115936 -1.0068 0 0
M  V30 23 O -3.72645 1.42641 0 0 CHG=-1
M  V30 24 C 2.10629 2.0063 0 0
M  V30 25 O 1.64088 2.90656 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 3 21
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 2 5 6
M  V30 7 1 5 7
M  V30 8 1 7 8
M  V30 9 1 7 24
M  V30 10 1 7 25
M  V30 11 2 8 9
M  V30 12 1 8 10
M  V30 13 1 10 11
M  V30 14 1 11 12
M  V30 15 1 12 16
M  V30 16 2 12 13
M  V30 17 1 13 14
M  V30 18 1 14 15
M  V30 19 1 15 19
M  V30 20 1 15 16
M  V30 21 1 15 23
M  V30 22 1 16 17
M  V30 23 1 17 18
M  V30 24 1 17 20
M  V30 25 1 18 19
M  V30 26 1 20 21
M  V30 27 2 21 22
M  V30 END BOND
M  V30 END CTAB
M  END

回顶

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

回顶

6. 相关药材

中文名称

英文名称

拉丁文名称

回顶

7. 相关靶点

基因靶点

靶点位置

参考文献

回顶

8. 相关疾病

疾病名称

疾病类型