CAS号:19685-09-7-10-羟基喜树碱 - 10-Hydroxycamptothecin-科华智慧

1. 主信息

英文名:	10-Hydroxycamptothecin
中文名:	10-羟基喜树碱
CAS编号:	19685-09-7
化学分子式：	C₂₀H₁₆N₂O₅
化学分子量：	364.4 g/mol
SMILES：	CCC1(C2=C(COC1=O)C(=O)N3CC4=C(C3=C2)N=C5C=CC(=CC5=C4)O)O
来源：	喜树
结构类型：	喹啉/异喹啉类生物碱
其它名称或标识：	10-hydroxycamptothecin 10-hydroxycamptothecine

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%	252	点击购买	2-8℃	现货	-
科华智慧	100mg	≥98%	80	点击购买	2-8℃	现货	-
科华智慧	250mg	≥98%	144	点击购买	2-8℃	现货	-
科华智慧	1g	≥98%	256	点击购买	2-8℃	现货	-
科华智慧	5g	≥98%	920	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 43 47 0 1 0 0 0 0 0999 V2000 -5.1271 -0.6681 0.4153 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1790 2.2565 0.8748 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9582 -3.4072 -0.1899 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6405 1.3698 1.2049 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5485 0.6606 0.0489 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3950 -1.7073 -0.0754 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0237 0.9530 0.0555 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5469 1.1724 0.0185 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4539 0.1394 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1016 -0.3552 -0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7657 -1.1669 -0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8403 -2.5169 -0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0643 0.5695 0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9048 -1.4710 -0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3463 -0.2021 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6819 -2.2121 -0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8187 1.7186 -1.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1849 -1.6190 -0.1273 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8470 0.6416 0.6113 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2748 -1.5842 -0.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0384 -0.4066 -0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8981 2.7819 -1.3615 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3684 0.8484 0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4413 -0.4562 -0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1456 2.0005 0.1082 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1894 0.7165 0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5415 1.9442 0.1072 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8579 -3.0951 -1.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8544 -3.1794 0.7589 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8299 1.6273 0.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1164 0.9177 -2.0728 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9070 2.1762 -1.7902 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4811 -1.8373 -1.1587 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3174 -2.5334 0.4604 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7447 -2.5620 -0.1104 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8854 2.3646 -1.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6849 3.5817 -0.6459 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9706 3.2471 -2.3512 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9536 1.8930 1.7487 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9567 -1.4138 -0.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6647 2.9760 0.1544 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1086 2.8702 0.1525 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9015 1.5660 0.0929 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 39 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 43 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 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 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 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 20 21 2 0 0 0 0 20 35 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 23 25 1 0 0 0 0 24 26 2 0 0 0 0 24 40 1 0 0 0 0 25 27 2 0 0 0 0 25 41 1 0 0 0 0 26 27 1 0 0 0 0 27 42 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(19S)-19-ethyl-7,19-dihydroxy-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/C20H16N2O5/c1-2-20(26)14-7-16-17-11(5-10-6-12(23)3-4-15(10)21-17)8-22(16)18(24)13(14)9-27-19(20)25/h3-7,23,26H,2,8-9H2,1H3/t20-/m0/s1

4.3 InChlKey

HAWSQZCWOQZXHI-FQEVSTJZSA-N

4.4 Canonical SMILES

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

4.5 lsomeric SMILES

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

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 31 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 6.55621 2.81539 0 0
M  V30 2 C 5.54056 2.81559 0 0
M  V30 3 C 5.03255 1.93611 0 0
M  V30 4 C 4.19355 1.45194 0 0
M  V30 5 C 4.19336 0.483254 0 0
M  V30 6 C 5.03216 -0.00125445 0 0
M  V30 7 O 5.87116 0.482919 0 0
M  V30 8 C 5.87136 1.4516 0 0
M  V30 9 O 6.75104 1.95926 0 0
M  V30 10 C 3.35491 -0.000668592 0 0
M  V30 11 O 3.35471 -1.00067 0 0
M  V30 12 N 2.51615 0.483588 0 0
M  V30 13 C 1.67771 -0.000334346 0 0
M  V30 14 C 0.83895 0.483922 0 0
M  V30 15 C 0.839143 1.4526 0 0
M  V30 16 C 2.51635 1.45227 0 0
M  V30 17 C 3.3553 1.93619 0 0
M  V30 18 N 0.000385992 1.93686 0 0
M  V30 19 C -0.838061 1.45294 0 0
M  V30 20 C -1.67687 1.93745 0 0
M  V30 21 C -2.51587 1.45327 0 0
M  V30 22 C -2.51606 0.484591 0 0
M  V30 23 C -1.67725 8.26499e-05 0 0
M  V30 24 C -0.838254 0.484256 0 0
M  V30 25 C 0 0 0 0
M  V30 26 O -3.39575 -0.0230633 0 0
M  V30 27 O 4.5249 2.8158 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 27
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 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
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