CAS号:13268-67-2-千里光碱N-氧化物 - Senecionine N-oxide-科华智慧

1. 主信息

英文名:	Senecionine N-oxide
中文名:	千里光碱N-氧化物
CAS编号:	13268-67-2
化学分子式：	C₁₈H₂₅NO₆
化学分子量：	351.4 g/mol
SMILES：	CC=C1CC(C(C(=O)OCC2=CC[N+]3(C2C(CC3)OC1=O)[O-])(C)O)C
来源：	-
结构类型：	-
其它名称或标识：	senecionine N-oxide

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≥98%	2400	点击购买	2-8℃	现货	-

回顶

3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 50 52 0 1 0 0 0 0 0999 V2000 -0.6537 1.0138 -0.2489 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8156 -0.4544 -0.0323 O 0 5 0 0 0 0 0 0 0 0 0 0 0.5053 -1.9076 -0.8578 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5676 -1.6739 0.9925 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0417 2.8143 -1.5243 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1930 -2.8596 1.1290 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5603 -0.0680 0.3482 N 0 3 1 0 0 0 0 0 0 0 0 0 -2.5104 -0.5218 -0.6815 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7777 0.7586 -1.1127 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4718 1.4340 0.4053 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8566 1.8226 -0.9262 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1577 -0.7557 1.6414 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7372 -1.6209 -0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1124 -1.7515 1.2669 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7928 -2.5135 -0.7416 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1759 2.0369 -0.5912 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5880 0.0038 -0.4585 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7537 -1.5139 -0.1676 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9619 0.7543 0.7506 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3229 2.0583 0.3494 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4079 -2.1761 0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9189 0.6750 -0.8402 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4098 -2.2818 -1.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7323 3.2603 0.7757 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8671 3.4668 1.7203 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0943 -0.9191 -1.5225 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4274 0.6832 -2.1482 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8172 1.7158 1.2355 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4749 1.8401 0.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6035 1.7499 -1.7255 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4761 2.8464 -0.8932 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0522 -1.2330 2.0528 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7676 -0.0165 2.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7299 -2.4978 1.9483 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7175 -3.4991 -0.2661 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1616 -2.6941 -1.7572 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9254 0.1073 -1.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7146 0.8745 1.5364 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1811 0.1428 1.2186 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6619 0.5741 -0.0423 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3363 0.2394 -1.7530 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7813 1.7429 -1.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3699 -3.3630 -1.1398 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9078 -2.0869 -2.2735 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4712 -2.0309 -1.4179 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2121 4.1600 0.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7398 -2.6233 1.1143 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2859 4.4673 1.5646 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6905 2.7644 1.5688 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5197 3.4096 2.7560 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 21 1 0 0 0 0 4 18 1 0 0 0 0 4 47 1 0 0 0 0 5 16 2 0 0 0 0 6 21 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 20 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 22 1 0 0 0 0 17 37 1 0 0 0 0 18 21 1 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 24 2 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 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,4Z,6R,7R,17R)-4-ethylidene-7-hydroxy-6,7-dimethyl-14-oxido-2,9-dioxa-14-azoniatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione

4.2 InChl

InChI=1S/C18H25NO6/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/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4-/t11-,14-,15-,18-,19?/m1/s1

4.3 InChlKey

PLGBHVNNYDZWGZ-GPUZEBNTSA-N

4.4 Canonical SMILES

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

4.5 lsomeric SMILES

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

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 1.09394 2.05337 0 0
M  V30 7 C 0.648439 2.56254 0 0
M  V30 8 O 1.22929 3.39301 0 0
M  V30 9 O 0.0173503 2.80635 0 0
M  V30 10 C -0.654757 2.72895 0 0
M  V30 11 C -1.21391 2.34808 0 0
M  V30 12 C -2.03483 2.82204 0 0
M  V30 13 C -2.8368 2.35811 0 0
M  V30 14 N -2.8426 1.42094 0 0 CHG=1
M  V30 15 C -1.21971 1.41091 0 0
M  V30 16 C -1.2255 0.473458 0 0
M  V30 17 C -2.02747 0.00953204 0 0
M  V30 18 C -2.84839 0.483492 0 0
M  V30 19 O -0.671099 0.0856996 0 0
M  V30 20 C 0 -0 0 0
M  V30 21 O 0.115936 -1.0068 0 0
M  V30 22 O -3.72645 1.42641 0 0 CHG=-1
M  V30 23 C 2.10629 2.0063 0 0
M  V30 24 O 1.64088 2.90656 0 0
M  V30 25 C 2.26521 1.38922 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 20
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 1 5 6
M  V30 7 1 5 25
M  V30 8 1 6 7
M  V30 9 1 6 23
M  V30 10 1 6 24
M  V30 11 2 7 8
M  V30 12 1 7 9
M  V30 13 1 9 10
M  V30 14 1 10 11
M  V30 15 1 11 15
M  V30 16 2 11 12
M  V30 17 1 12 13
M  V30 18 1 13 14
M  V30 19 1 14 18
M  V30 20 1 14 15
M  V30 21 1 14 22
M  V30 22 1 15 16
M  V30 23 1 16 17
M  V30 24 1 16 19
M  V30 25 1 17 18
M  V30 26 1 19 20
M  V30 27 2 20 21
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
千里光	Climbing Groundsel	Senecio scandens [Syn. Senecio chinensis]

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