CAS号:5523-37-5-- - methyl (2S)-2-[(E)-1-oxobut-2-en-2-yl]-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-3-carboxylate-科华智慧

1. 主信息

英文名:	methyl (2S)-2-[(E)-1-oxobut-2-en-2-yl]-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-3-carboxylate
中文名:	-
CAS编号:	5523-37-5
化学分子式：	C₂₁H₂₂N₂O₃
化学分子量：	350.4 g/mol
SMILES：	C/C=C(/C=O)\[C@@H]1CC2C3=C(CCN2C=C1C(=O)OC)C4=CC=CC=C4N3
来源：	-
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	5mg	HPLC≥95%	3200	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 -4.5145 0.3799 -1.0900 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1102 2.5512 -0.3961 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5833 -1.3355 2.5858 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2093 1.4117 0.4896 N 0 0 3 0 0 0 0 0 0 0 0 0 2.4427 -1.2489 0.0174 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2388 -0.0079 0.3824 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5341 -0.6895 -0.7714 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7173 -0.1034 0.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0680 -0.5382 -0.6280 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5817 0.9698 0.1474 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7434 2.3736 1.0763 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0846 2.3638 0.3146 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4202 0.8917 -0.3067 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5199 1.7481 0.1961 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8919 0.4594 -0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7767 -0.9336 -0.1381 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6124 -1.4810 0.4074 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1695 1.0410 -0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7652 1.3959 -0.5914 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8806 -1.7704 -0.3377 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0091 -2.7529 0.2319 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2808 0.2144 -0.3871 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7290 -0.9518 1.7950 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1363 -1.1692 -0.4616 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0038 -3.5368 -1.0413 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8653 0.7184 -1.4206 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0209 -0.5117 1.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2277 -0.2362 -1.7261 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2608 -1.7506 -0.8408 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4846 -0.7897 -1.6115 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9055 2.1054 2.1281 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3380 3.3924 1.0638 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8165 2.9740 0.8549 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9459 2.8092 -0.6781 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7500 2.7857 0.4093 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0651 -2.1865 0.0104 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2984 2.1181 -0.1297 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7703 -2.8481 -0.3949 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3799 -3.3195 1.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9994 -0.1905 2.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2677 0.6587 -0.4857 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0132 -1.7923 -0.6177 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4270 -4.4570 -0.9040 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0278 -3.8120 -1.3116 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5639 -2.9920 -1.8800 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3553 -0.1790 -1.8077 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8833 1.4909 -2.1954 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4009 1.0538 -0.5274 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 26 1 0 0 0 0 2 19 2 0 0 0 0 3 23 2 0 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 4 14 1 0 0 0 0 5 8 1 0 0 0 0 5 16 1 0 0 0 0 5 36 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 2 0 0 0 0 9 13 1 0 0 0 0 9 17 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 14 2 0 0 0 0 13 19 1 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 15 18 2 0 0 0 0 16 20 2 0 0 0 0 17 21 2 0 0 0 0 17 23 1 0 0 0 0 18 22 1 0 0 0 0 18 37 1 0 0 0 0 20 24 1 0 0 0 0 20 38 1 0 0 0 0 21 25 1 0 0 0 0 21 39 1 0 0 0 0 22 24 2 0 0 0 0 22 41 1 0 0 0 0 23 40 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

methyl (2S)-2-[(E)-1-oxobut-2-en-2-yl]-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-3-carboxylate

4.2 InChl

InChI=1S/C21H22N2O3/c1-3-13(12-24)16-10-19-20-15(14-6-4-5-7-18(14)22-20)8-9-23(19)11-17(16)21(25)26-2/h3-7,11-12,16,19,22H,8-10H2,1-2H3/b13-3-/t16-,19?/m0/s1

4.3 InChlKey

NTVLUSJWJRSPSM-QOGBKHAWSA-N

4.4 Canonical SMILES

C/C=C(/C=O)\[C@@H]1CC2C3=C(CCN2C=C1C(=O)OC)C4=CC=CC=C4N3

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 29 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -1.62437 3.96163 0 0
M  V30 2 C -1.62425 2.95349 0 0
M  V30 3 C -2.49726 2.44931 0 0
M  V30 4 C -3.3704 2.95328 0 0
M  V30 5 O -3.37052 3.96142 0 0
M  V30 6 C -2.49714 1.44117 0 0
M  V30 7 C -1.66491 0.960813 0 0
M  V30 8 C -1.66479 -0.000100762 0 0
M  V30 9 C -0.832117 -0.480557 0 0
M  V30 10 C -0.832059 -1.44207 0 0
M  V30 11 C -1.66468 -1.92263 0 0
M  V30 12 C -2.49685 -1.44217 0 0
M  V30 13 N -2.49691 -0.480658 0 0
M  V30 14 C -3.32914 -0.000302233 0 0
M  V30 15 C -3.32926 0.960611 0 0
M  V30 16 C -4.2024 1.46458 0 0
M  V30 17 O -4.20252 2.47272 0 0
M  V30 18 O -5.07541 0.9604 0 0
M  V30 19 C -5.94855 1.46437 0 0
M  V30 20 C 0.832733 -1.44197 0 0
M  V30 21 C 1.66541 -1.92243 0 0
M  V30 22 C 2.49753 -1.44187 0 0
M  V30 23 C 2.49747 -0.480356 0 0
M  V30 24 C 1.66529 0.000100792 0 0
M  V30 25 C 0.832675 -0.480457 0 0
M  V30 26 N 0 -0 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 4
M  V30 4 1 3 6
M  V30 5 2 4 5
M  V30 6 1 6 15
M  V30 7 1 6 7
M  V30 8 1 7 8
M  V30 9 1 8 13
M  V30 10 1 8 9
M  V30 11 1 9 26
M  V30 12 2 9 10
M  V30 13 1 10 11
M  V30 14 1 10 20
M  V30 15 1 11 12
M  V30 16 1 12 13
M  V30 17 1 13 14
M  V30 18 2 14 15
M  V30 19 1 15 16
M  V30 20 2 16 17
M  V30 21 1 16 18
M  V30 22 1 18 19
M  V30 23 1 20 25
M  V30 24 2 20 21
M  V30 25 1 21 22
M  V30 26 2 22 23
M  V30 27 1 23 24
M  V30 28 2 24 25
M  V30 29 1 25 26
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