CAS号:1802220-02-5-TPX-0005 - Repotrectinib-科华智慧

1. 主信息

英文名:	Repotrectinib
中文名:	TPX-0005
CAS编号:	1802220-02-5
化学分子式：	C₁₈H₁₈FN₅O₂
化学分子量：	355.4 g/mol
SMILES：	CC1CNC(=O)C2=C3N=C(C=CN3N=C2)NC(C4=C(O1)C=CC(=C4)F)C
来源：	合成化合物
结构类型：	-
其它名称或标识：	(1Z)-6-Fluoro-3,11-dimethyl-10-oxa-2,13,17,18,21-pentaazatetracyclo(13.5.2.04,9.018,22)docosa-1,4,6,8,15,19,21-heptaen-14-one 1,15-Etheno-1H-pyrazolo(4,3-f)(1,4,8,10)benzoxatriazacyclotridecin-4(5H)-one, 11-fluoro-2,6,7,13-tetrahydro-7,13-dimethyl-, (14Z)- repotrectinib

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	99%	880	-20℃	现货	-
科华智慧	10mg	99%	1520	-20℃	现货	-
科华智慧	25mg	99%	2720	-20℃	现货	-
科华智慧	50mg	99%	3840	-20℃	现货	-

回顶

3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 44 47 0 1 0 0 0 0 0999 V2000 -4.2490 -1.8572 -2.2659 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3421 1.6535 0.8625 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7982 2.9093 -0.9201 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5754 -2.1723 1.3675 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4373 2.0544 0.7538 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0759 -1.6098 -0.4393 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0771 -0.7462 0.5483 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2083 -1.1691 -1.0472 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5035 -1.0879 1.7086 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1777 -0.5441 0.4531 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8275 2.8805 0.3048 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0593 0.8073 0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 3.1722 0.9583 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5254 -1.5923 2.7303 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6639 -1.9691 0.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2754 -0.5492 -0.0532 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9247 -1.4296 -0.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9160 0.6170 -0.4216 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7897 4.0227 0.6251 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6990 1.2283 -1.1278 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4053 1.9693 -0.2363 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4969 -3.1672 0.3981 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5459 -0.9960 -1.5195 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6705 -2.9184 -0.1978 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4336 0.3322 -1.9059 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0922 0.1618 -1.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9342 -0.2955 2.2081 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6624 2.7910 -0.7759 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9802 4.0835 0.5454 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4301 3.2830 2.0428 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9055 -3.1235 1.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0208 -1.9244 3.6446 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2318 -0.8001 3.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1034 -2.4435 2.3536 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0234 -2.4761 -0.0717 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9301 4.1208 1.7076 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7823 3.8431 0.2023 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4160 4.9742 0.2344 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2539 1.2433 1.3361 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6574 2.2580 -1.4681 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1349 -4.1653 0.6048 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3388 -3.7098 -0.5150 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9211 0.6765 -2.8134 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8788 0.7473 -1.5014 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 21 2 0 0 0 0 4 9 1 0 0 0 0 4 15 1 0 0 0 0 4 31 1 0 0 0 0 5 13 1 0 0 0 0 5 21 1 0 0 0 0 5 39 1 0 0 0 0 6 8 1 0 0 0 0 6 16 1 0 0 0 0 6 24 1 0 0 0 0 7 15 2 0 0 0 0 7 16 1 0 0 0 0 8 26 2 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 9 27 1 0 0 0 0 10 12 2 0 0 0 0 10 17 1 0 0 0 0 11 13 1 0 0 0 0 11 19 1 0 0 0 0 11 28 1 0 0 0 0 12 20 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 22 1 0 0 0 0 16 18 2 0 0 0 0 17 23 2 0 0 0 0 17 35 1 0 0 0 0 18 21 1 0 0 0 0 18 26 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 20 25 2 0 0 0 0 20 40 1 0 0 0 0 22 24 2 0 0 0 0 22 41 1 0 0 0 0 23 25 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0

回顶

4. 国际命名与标识

4.1 IUPAC Name

(3R,11S)-6-fluoro-3,11-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one

4.2 InChl

InChI=1S/C18H18FN5O2/c1-10-8-20-18(25)14-9-21-24-6-5-16(23-17(14)24)22-11(2)13-7-12(19)3-4-15(13)26-10/h3-7,9-11H,8H2,1-2H3,(H,20,25)(H,22,23)/t10-,11+/m0/s1

4.3 InChlKey

FIKPXCOQUIZNHB-WDEREUQCSA-N

4.4 Canonical SMILES

CC1CNC(=O)C2=C3N=C(C=CN3N=C2)NC(C4=C(O1)C=CC(=C4)F)C

4.5 lsomeric SMILES

C[C@H]1CNC(=O)C2=C3N=C(C=CN3N=C2)N[C@@H](C4=C(O1)C=CC(=C4)F)C

4.6 SDF文件

补充中

回顶

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

回顶

6. 相关药材

中文名称

英文名称

拉丁文名称

回顶

7. 相关靶点

基因靶点

靶点位置

参考文献

回顶

8. 相关疾病

疾病名称

疾病类型