3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 66 0 1 0 0 0 0 0999 V2000
3.1272 -2.8958 1.9131 F 0 0 0 0 0 0 0 0 0 0 0 0
3.5004 -4.1750 0.1800 F 0 0 0 0 0 0 0 0 0 0 0 0
5.1608 -3.5112 1.4266 F 0 0 0 0 0 0 0 0 0 0 0 0
-9.3105 2.0068 1.1923 F 0 0 0 0 0 0 0 0 0 0 0 0
2.8805 -1.4799 -0.5437 N 0 0 1 0 0 0 0 0 0 0 0 0
-6.0868 0.2739 -0.8600 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4559 -1.6650 -0.3715 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1078 -0.1201 -0.5132 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3837 4.7539 0.6718 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0841 4.9787 -0.4508 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3396 -0.8494 -1.1247 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0694 -0.7258 0.4482 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9971 -0.7417 -1.8164 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8279 -1.1892 -0.9065 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6817 0.4789 -0.4208 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6789 0.6236 -1.6416 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4191 0.7592 0.5579 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1561 1.4078 -0.4632 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0146 0.5979 0.2176 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1610 -1.9061 0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5771 -1.0061 0.2442 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6867 -1.5536 -2.9186 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4245 2.7869 -0.3028 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9746 1.4788 1.6830 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0844 -1.4632 -0.1476 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4538 0.3432 -0.2272 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9632 3.4597 0.8220 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0105 -2.1265 0.8302 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2356 2.8418 1.8361 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9782 -3.1322 0.8921 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3462 -2.3523 0.6257 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4241 -0.3725 -0.6899 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1090 3.7818 -1.0401 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4442 0.6928 0.8709 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0560 -0.7583 -2.1801 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2798 -1.0961 1.4556 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9776 -0.5643 -2.1843 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3091 -1.7045 -1.7439 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0467 -1.7463 0.0143 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5208 0.4857 0.6658 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2077 1.3685 -0.8470 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5386 1.2122 -2.5568 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7598 0.4933 -1.5010 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8024 0.0450 1.1427 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9089 1.6631 0.4600 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8775 -2.1938 -0.7471 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6410 -1.1051 0.6017 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8399 -2.5130 0.0343 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7683 -1.6354 -2.7755 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5301 -1.0707 -3.8901 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2659 -2.5628 -2.9850 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4067 0.9714 2.4608 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5929 -0.7068 -0.5095 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6737 0.9564 -1.1097 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5917 -2.8168 1.4311 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8877 3.3880 2.7056 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8161 -3.2238 1.0738 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9270 0.3613 -1.3108 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6240 3.6800 -1.9850 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2284 5.5309 1.3019 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2698 0.1021 1.7750 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4725 0.5304 0.5356 H 0 0 0 0 0 0 0 0 0 0 0 0
1 30 1 0 0 0 0
2 30 1 0 0 0 0
3 30 1 0 0 0 0
4 34 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
5 20 1 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
6 19 1 0 0 0 0
7 11 1 0 0 0 0
7 25 1 0 0 0 0
7 48 1 0 0 0 0
8 21 2 0 0 0 0
8 32 1 0 0 0 0
9 10 1 0 0 0 0
9 27 1 0 0 0 0
9 60 1 0 0 0 0
10 33 2 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
11 35 1 0 0 0 0
12 17 1 0 0 0 0
12 21 1 0 0 0 0
12 36 1 0 0 0 0
13 16 1 0 0 0 0
13 22 1 0 0 0 0
13 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 18 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 18 2 0 0 0 0
17 24 1 0 0 0 0
18 23 1 0 0 0 0
19 26 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 30 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 28 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
23 27 2 0 0 0 0
23 33 1 0 0 0 0
24 29 2 0 0 0 0
24 52 1 0 0 0 0
25 31 1 0 0 0 0
25 32 2 0 0 0 0
26 34 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
27 29 1 0 0 0 0
28 31 2 0 0 0 0
28 55 1 0 0 0 0
29 56 1 0 0 0 0
31 57 1 0 0 0 0
32 58 1 0 0 0 0
33 59 1 0 0 0 0
34 61 1 0 0 0 0
34 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[1-(3-fluoropropyl)azetidin-3-yl]-6-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,3-f]isoquinolin-6-yl]pyridin-3-amine
4.2 InChl
InChI=1S/C24H28F4N6/c1-15-9-19-18(4-6-21-20(19)11-30-32-21)23(34(15)14-24(26,27)28)22-5-3-16(10-29-22)31-17-12-33(13-17)8-2-7-25/h3-6,10-11,15,17,23,31H,2,7-9,12-14H2,1H3,(H,30,32)/t15-,23+/m1/s1
4.3 InChlKey
WDHOIABIERMLGY-CMJOXMDJSA-N
4.4 Canonical SMILES
CC1CC2=C(C=CC3=C2C=NN3)C(N1CC(F)(F)F)C4=NC=C(C=C4)NC5CN(C5)CCCF
4.5 lsomeric SMILES
C[C@@H]1CC2=C(C=CC3=C2C=NN3)[C@H](N1CC(F)(F)F)C4=NC=C(C=C4)NC5CN(C5)CCCF
4.6 SDF文件
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)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
