3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 63 0 0 0 0 0 0 0999 V2000
0.7330 -0.8683 0.1098 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5390 1.7737 -0.1284 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0934 4.7659 0.1138 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4554 -5.0809 0.0806 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1997 1.2816 -0.1677 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6241 -0.3778 0.0936 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3981 0.3630 0.0679 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4259 1.2335 0.0880 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0072 3.5027 0.1321 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3289 3.2995 0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0868 2.6730 -0.6208 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4233 2.3140 0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1727 0.9631 0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8919 -1.7487 0.5611 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2299 -2.3113 0.1118 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3233 -1.3220 0.4491 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0573 -0.0311 -0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8657 0.3490 0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5771 0.8595 -0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2420 0.0444 0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6692 0.5474 -0.0793 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8220 2.4266 0.0756 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9379 -0.2210 0.7031 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5491 1.5324 -0.8427 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2702 -0.6285 0.7676 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8814 1.1249 -0.7783 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6638 -1.0063 0.0713 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6119 3.6245 0.1014 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2355 -1.8025 -0.9911 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3582 -1.5795 1.1366 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5015 -3.1717 -0.9880 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6240 -2.9488 1.1398 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1957 -3.7448 0.0776 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9889 -5.8355 -1.0369 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0949 3.5767 1.0726 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6021 4.2126 -0.5002 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7576 3.3331 -0.3969 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2265 2.6260 -1.7083 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8542 -1.7309 1.6574 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1122 -2.4237 0.1894 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4168 -3.2705 0.6069 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2144 -2.4996 -0.9689 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3481 -1.1397 1.5302 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3005 -1.7249 0.1619 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7938 0.7189 0.0172 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1801 -0.1828 -1.3733 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2289 -0.7354 1.3435 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3078 2.3482 -1.5175 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5100 -1.4505 1.4352 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5917 1.6385 -1.4181 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7055 -1.3717 -1.8374 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6957 -0.9747 1.9749 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1430 -3.7305 -1.8457 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1644 -3.3899 1.9729 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4681 2.5982 0.1309 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6019 4.3243 0.1571 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2815 -6.8771 -0.8685 H 1 0 0 0 0 0 0 0 0 0 0 0
4.4695 -5.5150 -1.9676 H 1 0 0 0 0 0 0 0 0 0 0 0
2.8960 -5.8177 -1.1066 H 1 0 0 0 0 0 0 0 0 0 0 0
1 18 2 0 0 0 0
2 21 2 0 0 0 0
3 28 2 0 0 0 0
4 33 1 0 0 0 0
4 34 1 0 0 0 0
5 11 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
6 14 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 8 1 0 0 0 0
7 13 1 0 0 0 0
7 27 1 0 0 0 0
8 22 2 0 0 0 0
9 28 1 0 0 0 0
9 55 1 0 0 0 0
9 56 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 13 2 0 0 0 0
12 22 1 0 0 0 0
13 18 1 0 0 0 0
14 15 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 16 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 17 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 21 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
19 23 2 0 0 0 0
19 24 1 0 0 0 0
20 25 2 0 0 0 0
20 26 1 0 0 0 0
22 28 1 0 0 0 0
23 25 1 0 0 0 0
23 47 1 0 0 0 0
24 26 2 0 0 0 0
24 48 1 0 0 0 0
25 49 1 0 0 0 0
26 50 1 0 0 0 0
27 29 2 0 0 0 0
27 30 1 0 0 0 0
29 31 1 0 0 0 0
29 51 1 0 0 0 0
30 32 2 0 0 0 0
30 52 1 0 0 0 0
31 33 2 0 0 0 0
31 53 1 0 0 0 0
32 33 1 0 0 0 0
32 54 1 0 0 0 0
34 57 1 0 0 0 0
34 58 1 0 0 0 0
34 59 1 0 0 0 0
M ISO 3 57 2 58 2 59 2
4. 国际命名与标识
4.1 IUPAC Name
7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-1-[4-(trideuteriomethoxy)phenyl]-4,5-dihydropyrazolo[3,4-c]pyridine-3-carboxamide
4.2 InChl
InChI=1S/C25H25N5O4/c1-34-19-11-9-18(10-12-19)30-23-20(22(27-30)24(26)32)13-15-29(25(23)33)17-7-5-16(6-8-17)28-14-3-2-4-21(28)31/h5-12H,2-4,13-15H2,1H3,(H2,26,32)/i1D3
4.3 InChlKey
QNZCBYKSOIHPEH-FIBGUPNXSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)N2C3=C(CCN(C3=O)C4=CC=C(C=C4)N5CCCCC5=O)C(=N2)C(=O)N
4.5 lsomeric SMILES
[2H]C([2H])([2H])OC1=CC=C(C=C1)N2C3=C(CCN(C3=O)C4=CC=C(C=C4)N5CCCCC5=O)C(=N2)C(=O)N
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
