CAS号:19685-10-0-10-甲氧基喜树碱 - 10-Methoxycamptothecin-科华智慧

1. 主信息

英文名:	10-Methoxycamptothecin
中文名:	10-甲氧基喜树碱
CAS编号:	19685-10-0
化学分子式：	C₂₁H₁₈N₂O₅
化学分子量：	378.4 g/mol
SMILES：	CCC1(C2=C(COC1=O)C(=O)N3CC4=C(C3=C2)N=C5C=CC(=CC5=C4)OC)O
来源：	-
结构类型：	喹啉/异喹啉类生物碱
其它名称或标识：	9-methoxycamptothecin 10-(11C)methoxy-20(S)-camptothecin 10-methoxycamptothecin

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%	640	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 46 50 0 1 0 0 0 0 0999 V2000 -5.4449 -0.5297 0.4232 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3869 2.3205 0.8710 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3827 -3.3881 -0.1800 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8795 1.5283 1.2080 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2711 0.3186 0.0302 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7563 -1.7481 -0.0731 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7613 0.8193 0.0459 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7971 1.2487 0.0184 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7439 0.1752 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4120 -0.4079 -0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1050 -1.1186 -0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4474 -2.6038 -0.1092 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3390 0.5526 0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5507 -1.5987 -0.0628 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0407 -0.3096 -0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0615 -2.2041 -0.1101 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0508 1.8010 -1.3861 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5403 -1.5170 -0.1184 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1151 0.7690 0.6151 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9155 -1.7636 -0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7232 -0.6155 -0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0892 2.9043 -1.3637 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1011 0.6641 0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1231 -0.7181 -0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9213 1.7861 0.0919 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9151 0.4257 0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3141 1.6771 0.0885 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0194 1.5325 0.0869 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4414 -3.1848 -1.0362 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4383 -3.2641 0.7631 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0647 1.6009 0.0601 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3798 1.0100 -2.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1233 2.2227 -1.7943 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8464 -1.7267 -1.1487 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7060 -2.4241 0.4721 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -2.7586 -0.1132 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0912 2.5252 -1.1423 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8447 3.6974 -0.6507 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1460 3.3692 -2.3546 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1737 1.9512 1.7455 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6021 -1.6945 -0.0631 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4765 2.7788 0.1362 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8650 2.6106 0.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8375 2.0738 1.0215 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8410 2.1565 -0.7954 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0796 1.2595 0.0766 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 40 1 0 0 0 0 3 16 2 0 0 0 0 4 19 2 0 0 0 0 5 26 1 0 0 0 0 5 28 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 6 16 1 0 0 0 0 7 15 1 0 0 0 0 7 23 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 11 2 0 0 0 0 9 13 1 0 0 0 0 10 13 2 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 11 18 1 0 0 0 0 12 14 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 14 15 2 0 0 0 0 14 20 1 0 0 0 0 17 22 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 21 2 0 0 0 0 20 36 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 23 25 1 0 0 0 0 24 26 2 0 0 0 0 24 41 1 0 0 0 0 25 27 2 0 0 0 0 25 42 1 0 0 0 0 26 27 1 0 0 0 0 27 43 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(19S)-19-ethyl-19-hydroxy-7-methoxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione

4.2 InChl

InChI=1S/C21H18N2O5/c1-3-21(26)15-8-17-18-12(6-11-7-13(27-2)4-5-16(11)22-18)9-23(17)19(24)14(15)10-28-20(21)25/h4-8,26H,3,9-10H2,1-2H3/t21-/m0/s1

4.3 InChlKey

KLFJSYOEEYWQMR-NRFANRHFSA-N

4.4 Canonical SMILES

CCC1(C2=C(COC1=O)C(=O)N3CC4=C(C3=C2)N=C5C=CC(=CC5=C4)OC)O

4.5 lsomeric SMILES

CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=C(C3=C2)N=C5C=CC(=CC5=C4)OC)O

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 6.5529 2.81397 0 0
M  V30 2 C 5.53776 2.81417 0 0
M  V30 3 C 5.03001 1.93513 0 0
M  V30 4 C 4.19143 1.4512 0 0
M  V30 5 C 4.19124 0.48301 0 0
M  V30 6 C 5.02962 -0.00125382 0 0
M  V30 7 O 5.8682 0.482676 0 0
M  V30 8 C 5.86839 1.45087 0 0
M  V30 9 O 6.74764 1.95827 0 0
M  V30 10 C 3.35322 -0.000668254 0 0
M  V30 11 O 3.35302 -1.00067 0 0
M  V30 12 N 2.51488 0.483344 0 0
M  V30 13 C 1.67686 -0.000334177 0 0
M  V30 14 C 0.838526 0.483678 0 0
M  V30 15 C 0.838719 1.45187 0 0
M  V30 16 C 2.51508 1.45154 0 0
M  V30 17 C 3.3536 1.93521 0 0
M  V30 18 N 0.000385797 1.93588 0 0
M  V30 19 C -0.837638 1.4522 0 0
M  V30 20 C -1.67602 1.93647 0 0
M  V30 21 C -2.5146 1.45254 0 0
M  V30 22 C -2.51479 0.484346 0 0
M  V30 23 C -1.67641 8.26082e-05 0 0
M  V30 24 C -0.837831 0.484012 0 0
M  V30 25 C 0 0 0 0
M  V30 26 O -3.39403 -0.0230517 0 0
M  V30 27 C -4.27307 0.484697 0 0
M  V30 28 O 4.52261 2.81438 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 8
M  V30 4 1 3 4
M  V30 5 1 3 28
M  V30 6 1 4 17
M  V30 7 2 4 5
M  V30 8 1 5 6
M  V30 9 1 5 10
M  V30 10 1 6 7
M  V30 11 1 7 8
M  V30 12 2 8 9
M  V30 13 2 10 11
M  V30 14 1 10 12
M  V30 15 1 12 16
M  V30 16 1 12 13
M  V30 17 1 13 14
M  V30 18 1 14 25
M  V30 19 2 14 15
M  V30 20 1 15 16
M  V30 21 1 15 18
M  V30 22 2 16 17
M  V30 23 2 18 19
M  V30 24 1 19 24
M  V30 25 1 19 20
M  V30 26 2 20 21
M  V30 27 1 21 22
M  V30 28 2 22 23
M  V30 29 1 22 26
M  V30 30 1 23 24
M  V30 31 2 24 25
M  V30 32 1 26 27
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
狗牙花	Medicinal Ervatamia	Ervatamia heyneana
琉球蛇根草	Liukiu Ophiorrhiza	Ophiorrhiza liukiuensis
蛇根草	Common Ophiorrhiza	Ophiorrhiza mungos
喜树	Common Camptotheac	Camptotheca acuminata

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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