CAS号:78287-27-1-7-乙基喜树碱 - 7-Ethylcamptothecin-科华智慧

1. 主信息

英文名:	7-Ethylcamptothecin
中文名:	7-乙基喜树碱
CAS编号:	78287-27-1
化学分子式：	C₂₂H₂₀N₂O₄
化学分子量：	376.4 g/mol
SMILES：	CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)C4(CC)O)C2=NC5=CC=CC=C51
来源：	-
结构类型：	喹啉/异喹啉类生物碱
其它名称或标识：	7-ethylcamptothecin SN 22 SN-22

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	20mg	HPLC≥98%	115	点击购买	2-8℃	现货	-
科华智慧	250mg	98%	48	点击购买	2-8℃	现货	-
科华智慧	1g	98%	156	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 48 52 0 1 0 0 0 0 0999 V2000 -5.0844 -0.9138 0.4263 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4533 2.2183 0.7301 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6408 -3.3450 0.0446 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8180 1.1046 1.0799 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2613 -1.4898 0.0734 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8714 1.4078 0.0694 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1082 -0.1132 0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6906 1.0513 -0.0609 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4985 0.1373 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0505 -2.1689 0.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0017 -1.0179 0.1074 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6743 -1.1964 0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3161 0.1881 0.0779 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1605 0.7083 0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4892 -2.1257 0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3759 -0.9899 0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9862 1.4798 -1.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0386 -1.7946 -0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9426 0.4270 0.5444 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0146 0.2613 0.1232 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1270 -2.2804 0.1629 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2195 1.4420 0.0919 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1682 2.4260 -1.5601 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4151 0.3561 0.1463 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4416 -2.7991 -1.2381 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8742 2.6692 0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0388 1.6007 0.1387 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2682 2.7566 0.1081 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1414 -2.7992 -0.7830 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1069 -2.7713 1.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0356 1.7849 -0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1861 0.6119 -2.1403 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1171 2.0028 -1.9195 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2884 -2.1055 -1.0595 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0903 -2.6795 0.6030 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0408 -2.2126 0.7619 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5350 -3.0417 0.6874 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1125 1.9239 -1.3303 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0526 3.2860 -0.8936 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2664 2.8194 -2.5784 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2108 1.9346 1.6287 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0636 -0.5141 0.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5279 -2.9579 -1.8203 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9723 -3.7543 -1.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0739 -2.0964 -1.7908 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2958 3.5911 0.0609 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1224 1.6682 0.1531 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7494 3.7305 0.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 8 1 0 0 0 0 2 41 1 0 0 0 0 3 15 2 0 0 0 0 4 19 2 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 15 1 0 0 0 0 6 13 2 0 0 0 0 6 22 1 0 0 0 0 7 13 1 0 0 0 0 7 14 2 0 0 0 0 8 9 1 0 0 0 0 8 17 1 0 0 0 0 8 19 1 0 0 0 0 9 12 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 13 1 0 0 0 0 11 16 2 0 0 0 0 12 15 1 0 0 0 0 12 18 1 0 0 0 0 14 31 1 0 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 17 23 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 20 22 1 0 0 0 0 20 24 2 0 0 0 0 21 25 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 22 26 2 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 24 27 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 28 1 0 0 0 0 26 46 1 0 0 0 0 27 28 2 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(19S)-10,19-diethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione

4.2 InChl

InChI=1S/C22H20N2O4/c1-3-12-13-7-5-6-8-17(13)23-19-14(12)10-24-18(19)9-16-15(20(24)25)11-28-21(26)22(16,27)4-2/h5-9,27H,3-4,10-11H2,1-2H3/t22-/m0/s1

4.3 InChlKey

MYQKIWCVEPUPIL-QFIPXVFZSA-N

4.4 Canonical SMILES

CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)C4(CC)O)C2=NC5=CC=CC=C51

4.5 lsomeric SMILES

CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)[C@@]4(CC)O)C2=NC5=CC=CC=C51

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 32 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 0.108521 -1.65771 0 0
M  V30 2 C -0.840796 -1.45573 0 0
M  V30 3 C -0.840603 -0.485167 0 0
M  V30 4 C -1.68152 0.000335105 0 0
M  V30 5 C -2.52212 -0.484832 0 0
M  V30 6 N -3.36303 0.00067021 0 0
M  V30 7 C -3.36284 0.971843 0 0
M  V30 8 C -4.20375 1.45734 0 0
M  V30 9 C -5.04436 0.972178 0 0
M  V30 10 C -5.04455 0.00100532 0 0
M  V30 11 C -4.20414 -0.484496 0 0
M  V30 12 O -4.20434 -1.4845 0 0
M  V30 13 C -5.88571 -0.484413 0 0
M  V30 14 O -6.72667 0.00134054 0 0
M  V30 15 C -6.72648 0.972513 0 0
M  V30 16 O -7.60822 1.48182 0 0
M  V30 17 C -5.88532 1.45793 0 0
M  V30 18 C -5.37601 2.33968 0 0
M  V30 19 C -5.88497 3.22163 0 0
M  V30 20 O -6.39428 2.33988 0 0
M  V30 21 C -1.68132 0.971508 0 0
M  V30 22 N -0.840216 1.45667 0 0
M  V30 23 C 0.000193543 0.971173 0 0
M  V30 24 C 0.841351 1.45659 0 0
M  V30 25 C 1.68231 0.970838 0 0
M  V30 26 C 1.68212 -0.000335226 0 0
M  V30 27 C 0.840964 -0.485754 0 0
M  V30 28 C 0 0 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 28
M  V30 4 2 3 4
M  V30 5 1 4 21
M  V30 6 1 4 5
M  V30 7 1 5 6
M  V30 8 1 6 11
M  V30 9 1 6 7
M  V30 10 2 7 8
M  V30 11 1 7 21
M  V30 12 1 8 9
M  V30 13 1 9 17
M  V30 14 2 9 10
M  V30 15 1 10 11
M  V30 16 1 10 13
M  V30 17 2 11 12
M  V30 18 1 13 14
M  V30 19 1 14 15
M  V30 20 2 15 16
M  V30 21 1 15 17
M  V30 22 1 17 18
M  V30 23 1 17 20
M  V30 24 1 18 19
M  V30 25 2 21 22
M  V30 26 1 22 23
M  V30 27 1 23 28
M  V30 28 2 23 24
M  V30 29 1 24 25
M  V30 30 2 25 26
M  V30 31 1 26 27
M  V30 32 2 27 28
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