3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 66 0 0 0 0 0 0 0999 V2000
0.4215 -3.8755 0.2394 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4874 2.7137 -2.4603 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5889 1.4355 2.8178 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3639 -0.7305 -1.0561 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9394 -2.0683 -0.5342 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7247 -0.7889 -1.0650 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6131 1.7678 -2.1031 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2726 -1.8002 -0.6211 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5615 -0.6192 -1.1201 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3529 0.5374 -1.5853 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6054 -1.8082 -0.6043 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8209 -0.7554 -0.9794 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6896 0.4048 -1.5174 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2459 -2.7675 -0.2268 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7732 1.7776 -2.0922 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2896 -0.1861 0.3309 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4118 2.8826 -2.5592 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7495 3.8597 -1.4358 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2039 -2.5987 -0.3296 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5070 3.2137 -0.3017 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4621 -1.0232 1.4332 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5515 1.1792 0.4443 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4041 -3.9766 -0.4119 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2757 -1.7542 -0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9013 3.1810 -0.3228 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8122 2.6489 0.7678 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8966 -0.4951 2.6490 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9860 1.7075 1.6600 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6763 -4.5101 -0.2052 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5479 -2.2877 0.1663 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1585 0.8702 2.7623 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6010 2.5836 0.7256 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5117 2.0515 1.8163 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9061 2.0189 1.7952 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7480 -3.6657 0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8162 0.8775 3.8797 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1763 -2.6559 -0.2445 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2637 -0.1935 -1.8131 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2005 -1.7791 -1.1002 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3655 1.1921 -1.8342 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3256 2.4632 -2.9942 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8699 3.4075 -3.3534 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3378 4.6925 -1.8411 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8287 4.3094 -1.0417 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1270 0.9561 -1.7800 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2632 -2.0889 1.3586 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4243 1.8431 -0.4065 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6111 -4.6681 -0.6774 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1425 -0.6783 0.0326 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4535 3.6157 -1.1518 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7259 2.6690 0.7972 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0312 -1.1468 3.5073 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1906 2.7704 1.7482 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8349 -5.5821 -0.2791 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3821 -1.6299 0.3926 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4969 1.2815 3.7087 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6871 2.5600 0.7032 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9097 1.6312 2.6146 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7389 -4.0808 0.2431 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1879 0.0518 3.5284 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2377 1.6459 4.4035 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5201 0.4570 4.6054 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 15 2 0 0 0 0
3 34 1 0 0 0 0
3 36 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
5 6 1 0 0 0 0
5 14 1 0 0 0 0
5 19 1 0 0 0 0
6 9 2 0 0 0 0
7 15 1 0 0 0 0
7 17 1 0 0 0 0
7 45 1 0 0 0 0
8 9 1 0 0 0 0
8 11 2 0 0 0 0
8 14 1 0 0 0 0
9 10 1 0 0 0 0
10 13 2 0 0 0 0
10 15 1 0 0 0 0
11 37 1 0 0 0 0
12 16 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 40 1 0 0 0 0
16 21 2 0 0 0 0
16 22 1 0 0 0 0
17 18 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 20 1 0 0 0 0
18 43 1 0 0 0 0
18 44 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
21 27 1 0 0 0 0
21 46 1 0 0 0 0
22 28 2 0 0 0 0
22 47 1 0 0 0 0
23 29 1 0 0 0 0
23 48 1 0 0 0 0
24 30 2 0 0 0 0
24 49 1 0 0 0 0
25 32 1 0 0 0 0
25 50 1 0 0 0 0
26 33 2 0 0 0 0
26 51 1 0 0 0 0
27 31 2 0 0 0 0
27 52 1 0 0 0 0
28 31 1 0 0 0 0
28 53 1 0 0 0 0
29 35 2 0 0 0 0
29 54 1 0 0 0 0
30 35 1 0 0 0 0
30 55 1 0 0 0 0
31 56 1 0 0 0 0
32 34 2 0 0 0 0
32 57 1 0 0 0 0
33 34 1 0 0 0 0
33 58 1 0 0 0 0
35 59 1 0 0 0 0
36 60 1 0 0 0 0
36 61 1 0 0 0 0
36 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-benzyl-N-[2-(4-methoxyphenyl)ethyl]-3-oxo-2-phenylpyrazolo[4,3-c]pyridine-7-carboxamide
4.2 InChl
InChI=1S/C29H26N4O3/c1-36-24-14-12-21(13-15-24)16-17-30-28(34)25-19-32(18-22-8-4-2-5-9-22)20-26-27(25)31-33(29(26)35)23-10-6-3-7-11-23/h2-15,19-20H,16-18H2,1H3,(H,30,34)
4.3 InChlKey
CTUOYLONUVWKEG-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)CCNC(=O)C2=CN(C=C3C2=NN(C3=O)C4=CC=CC=C4)CC5=CC=CC=C5
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
