3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
71 76 0 0 0 0 0 0 0999 V2000
-3.5284 1.5648 -2.6193 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.6396 0.5368 -2.8967 F 0 0 0 0 0 0 0 0 0 0 0 0
6.5477 3.6460 -0.6039 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3281 -5.3049 -0.9379 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4834 0.7002 -0.0934 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4309 0.7252 1.6017 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8603 -3.0597 -0.5457 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5978 1.3782 0.6628 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6954 -4.7757 0.5891 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.0540 1.0429 -0.5267 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.9383 -0.1350 -1.1633 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7689 1.3775 -0.5275 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0823 -0.5673 -0.3745 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8638 -0.7435 0.2332 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6128 0.4925 0.8581 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7976 -1.5842 -1.1710 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6516 1.7774 0.6656 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5125 2.6006 -1.4227 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0853 -2.0036 0.1667 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7643 -2.6231 -1.6395 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6286 1.1483 2.9989 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9130 0.6629 1.1453 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8995 2.5094 0.1845 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8274 3.2838 -1.7817 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3397 0.4110 3.9152 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7713 0.7598 3.5432 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9962 0.6598 2.0558 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2228 0.6228 -0.2292 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3216 0.6115 1.5891 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6773 -4.4429 -0.3390 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5435 0.5650 -0.6828 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5929 0.5567 0.2262 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9613 0.5018 -0.2129 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7868 0.5162 -2.1578 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8983 1.4686 0.0593 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3737 -6.1474 0.9121 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6577 -0.4606 -0.9681 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3240 1.7284 -0.5132 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3066 0.6229 -1.1132 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5557 -2.0688 -0.5452 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2950 -1.1531 -2.0451 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9307 0.8931 1.2496 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0855 2.4405 1.3320 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8743 3.3159 -0.8887 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9771 2.3046 -2.3318 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8537 -2.3267 1.1850 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1535 -1.8730 -0.3903 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1197 -2.1952 -2.4183 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2826 -3.4776 -2.0856 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4868 2.2339 3.0771 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6517 0.9337 3.3336 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4760 2.8654 1.0442 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5500 1.8472 -0.3989 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4536 2.6387 -2.4092 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6278 4.2005 -2.3457 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1520 0.6773 4.9612 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1830 -0.6716 3.8217 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9964 1.7862 3.8584 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4530 0.0872 4.0769 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4154 0.6497 -0.9576 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1354 0.6153 2.3129 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0721 -4.0685 0.9571 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2980 -0.4101 -2.4331 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8438 2.4014 0.6051 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2619 -6.5509 0.1198 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1616 -6.1651 1.8641 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2886 -6.7412 0.9847 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2940 -1.3910 -1.3811 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2295 2.6618 0.0471 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0605 1.0784 -0.0343 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6113 1.9404 -1.5461 H 0 0 0 0 0 0 0 0 0 0 0 0
1 34 1 0 0 0 0
2 34 1 0 0 0 0
3 23 1 0 0 0 0
3 24 1 0 0 0 0
4 30 2 0 0 0 0
5 8 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
6 15 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
7 30 1 0 0 0 0
8 15 2 0 0 0 0
9 30 1 0 0 0 0
9 36 1 0 0 0 0
9 62 1 0 0 0 0
10 11 1 0 0 0 0
10 35 1 0 0 0 0
10 38 1 0 0 0 0
11 37 2 0 0 0 0
12 17 1 0 0 0 0
12 18 1 0 0 0 0
12 39 1 0 0 0 0
13 14 2 0 0 0 0
13 16 1 0 0 0 0
14 15 1 0 0 0 0
14 19 1 0 0 0 0
16 20 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 23 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 24 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 25 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 27 1 0 0 0 0
22 28 2 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
25 26 1 0 0 0 0
25 56 1 0 0 0 0
25 57 1 0 0 0 0
26 27 1 0 0 0 0
26 58 1 0 0 0 0
26 59 1 0 0 0 0
27 29 2 0 0 0 0
28 31 1 0 0 0 0
28 60 1 0 0 0 0
29 32 1 0 0 0 0
29 61 1 0 0 0 0
31 32 2 0 0 0 0
31 34 1 0 0 0 0
32 33 1 0 0 0 0
33 35 2 0 0 0 0
33 37 1 0 0 0 0
34 63 1 0 0 0 0
35 64 1 0 0 0 0
36 65 1 0 0 0 0
36 66 1 0 0 0 0
36 67 1 0 0 0 0
37 68 1 0 0 0 0
38 69 1 0 0 0 0
38 70 1 0 0 0 0
38 71 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
4.2 InChl
InChI=1S/C27H33F2N7O2/c1-30-27(37)34-9-5-23-22(16-34)26(32-36(23)19-6-10-38-11-7-19)35-8-3-4-17-12-20(18-14-31-33(2)15-18)21(25(28)29)13-24(17)35/h12-15,19,25H,3-11,16H2,1-2H3,(H,30,37)
4.3 InChlKey
CQCWHSDMJBAGDC-UHFFFAOYSA-N
4.4 Canonical SMILES
CNC(=O)N1CCC2=C(C1)C(=NN2C3CCOCC3)N4CCCC5=CC(=C(C=C54)C(F)F)C6=CN(N=C6)C
4.5 lsomeric SMILES
-
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
