CAS号:86639-52-3-7-乙基-10-羟基喜树碱 - 7-Ethyl-10-hydroxycamptothecin-科华智慧

1. 主信息

英文名:	7-Ethyl-10-hydroxycamptothecin
中文名:	7-乙基-10-羟基喜树碱
CAS编号:	86639-52-3
化学分子式：	C₂₂H₂₀N₂O₅
化学分子量：	392.4 g/mol
SMILES：	CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)C4(CC)O)C2=NC5=C1C=C(C=C5)O
来源：	-
结构类型：	喹啉/异喹啉类生物碱
其它名称或标识：	7 Ethyl 10 hydroxycamptothecin 7-ethyl-10-hydroxycamptothecin Camptosar Camptothecin 11 camptothecin-11

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%	320	点击购买	2-8℃	现货	-
科华智慧	250mg	98%	120	点击购买	2-8℃	现货	-
科华智慧	1g	98%	384	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 49 53 0 1 0 0 0 0 0999 V2000 -5.3561 -0.8354 0.3943 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6093 2.1929 0.9764 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0119 -3.3181 -0.3572 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0003 1.1232 1.2821 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1940 1.3851 -0.0038 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5685 -1.5209 -0.1766 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6624 1.2921 0.0582 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3682 -0.1560 -0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7487 0.1728 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9100 1.1260 0.0735 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7193 -2.2403 -0.2594 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7096 -1.1264 -0.1685 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0658 0.0966 -0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9705 -1.1471 -0.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3918 0.6969 0.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8178 -2.1114 -0.2305 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0840 -1.1440 -0.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2324 1.7158 -1.3016 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3556 -1.6933 -0.1968 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1646 0.4800 0.6497 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7653 0.0799 -0.0822 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7904 -2.4532 -0.3195 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0110 1.2813 0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3821 2.6996 -1.2218 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1683 0.1277 -0.0956 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0720 -3.0722 1.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7074 2.4810 0.1432 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8342 1.3456 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1038 2.5217 0.1295 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7600 -2.7722 -1.2146 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7834 -2.9401 0.5789 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2306 1.7656 0.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4810 0.9284 -2.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3583 2.2533 -1.6912 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6458 -1.8851 -1.2351 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4191 -2.6400 0.3496 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1746 -3.1482 -0.9053 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7066 -2.3697 -0.9128 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3361 2.2055 -1.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2173 3.4788 -0.4716 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4963 3.2031 -2.1885 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3505 1.8065 1.8311 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7812 -0.7652 -0.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7247 -2.4389 1.6304 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5707 -4.0390 0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1527 -3.2450 1.5899 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1607 3.4177 0.2378 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6062 3.4818 0.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4836 2.3099 0.0792 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 10 1 0 0 0 0 2 42 1 0 0 0 0 3 16 2 0 0 0 0 4 20 2 0 0 0 0 5 28 1 0 0 0 0 5 49 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 16 1 0 0 0 0 7 13 2 0 0 0 0 7 23 1 0 0 0 0 8 13 1 0 0 0 0 8 15 2 0 0 0 0 9 10 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 18 1 0 0 0 0 10 20 1 0 0 0 0 11 12 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 12 17 2 0 0 0 0 14 16 1 0 0 0 0 14 19 1 0 0 0 0 15 32 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 18 24 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 21 23 2 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 23 27 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 25 28 2 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 27 29 2 0 0 0 0 27 47 1 0 0 0 0 28 29 1 0 0 0 0 29 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-7,19-dihydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione

4.2 InChl

InChI=1S/C22H20N2O5/c1-3-12-13-7-11(25)5-6-17(13)23-19-14(12)9-24-18(19)8-16-15(20(24)26)10-29-21(27)22(16,28)4-2/h5-8,25,28H,3-4,9-10H2,1-2H3/t22-/m0/s1

4.3 InChlKey

FJHBVJOVLFPMQE-QFIPXVFZSA-N

4.4 Canonical SMILES

CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)C4(CC)O)C2=NC5=C1C=C(C=C5)O

4.5 lsomeric SMILES

CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)[C@@]4(CC)O)C2=NC5=C1C=C(C=C5)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 33 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -0.732411 -3.11253 0 0
M  V30 2 C -1.68119 -2.91066 0 0
M  V30 3 C -1.68099 -1.94065 0 0
M  V30 4 C -2.52143 -1.45543 0 0
M  V30 5 C -3.36155 -1.94032 0 0
M  V30 6 N -4.20198 -1.45509 0 0
M  V30 7 C -4.20179 -0.484472 0 0
M  V30 8 C -5.04222 0.000752744 0 0
M  V30 9 C -5.88235 -0.484137 0 0
M  V30 10 C -5.88254 -1.45476 0 0
M  V30 11 C -5.04261 -1.93998 0 0
M  V30 12 O -5.04281 -2.93998 0 0
M  V30 13 C -6.72322 -1.9399 0 0
M  V30 14 O -7.5637 -1.45442 0 0
M  V30 15 C -7.56351 -0.483802 0 0
M  V30 16 O -8.44475 0.0252184 0 0
M  V30 17 C -6.72283 0.00133978 0 0
M  V30 18 C -6.21381 0.882583 0 0
M  V30 19 C -6.72248 1.76403 0 0
M  V30 20 O -7.2315 0.882786 0 0
M  V30 21 C -2.52123 -0.484807 0 0
M  V30 22 N -1.68061 8.28152e-05 0 0
M  V30 23 C -0.840677 -0.485142 0 0
M  V30 24 C -0.84087 -1.45576 0 0
M  V30 25 C -0.000386864 -1.94124 0 0
M  V30 26 C 0.84029 -1.4561 0 0
M  V30 27 C 0.840484 -0.485477 0 0
M  V30 28 C 0 0 0 0
M  V30 29 O 1.72153 -1.96512 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 24
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 1 26 29
M  V30 33 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