3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
72 76 0 0 0 0 0 0 0999 V2000
-3.5977 -1.7131 -0.2968 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8105 3.6254 0.4553 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2695 -0.8379 -0.1673 N 0 0 0 0 0 0 0 0 0 0 0 0
9.4517 -2.6772 -0.2862 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0449 0.4961 0.0087 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4359 3.6865 0.4445 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0814 3.5987 0.4187 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4440 1.7428 0.1419 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2999 -0.1332 -0.0616 N 0 0 0 0 0 0 0 0 0 0 0 0
7.4727 -1.6596 -1.3642 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8582 -1.3627 1.0712 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9480 -2.0415 -1.5098 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3209 -1.7528 0.8470 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0276 1.5596 0.1398 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5705 0.2137 -0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3737 1.9496 0.2178 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0165 2.4820 0.2797 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1300 -0.0323 -0.0638 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1553 2.2868 0.2309 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8456 -3.0855 -0.4567 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9702 -0.5503 -0.1303 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9441 -0.4184 -0.6885 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1795 1.1560 0.6652 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8573 1.5720 0.1444 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4669 -0.9300 -0.1638 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8077 0.3837 -0.5843 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0432 1.9581 0.7693 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6723 2.4081 0.2534 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3920 -0.6851 -1.1787 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6912 -1.9589 0.7507 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1799 0.4099 -2.1736 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7189 -2.2462 1.8487 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5413 -1.4691 -1.2791 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8405 -2.7431 0.6504 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7655 -2.4981 -0.3645 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7852 1.7326 -1.7145 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4108 -2.4666 3.1900 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1736 -1.1122 -2.2668 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8627 -2.5699 -1.3006 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2811 -2.2360 1.4022 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8230 -0.6268 1.8827 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5364 -1.1459 -1.7515 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0414 -2.7314 -2.3573 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9209 -0.8478 0.6810 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6930 -2.2279 1.7629 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3157 -0.4756 0.7657 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3311 -0.2266 -1.0153 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9380 2.0563 1.1472 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9416 2.3160 -0.6409 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2103 -3.5924 0.4437 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5054 -2.2354 -0.6651 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9377 -3.8032 -1.2795 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8622 4.5956 0.5772 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8677 -1.3397 -1.2588 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0974 1.4807 1.1484 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4363 0.7328 0.0325 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4432 0.8355 -0.3283 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9191 0.0590 -1.1174 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1034 2.8787 1.3439 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6372 0.1272 -3.1310 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1164 0.5412 -2.4048 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0258 -1.4182 2.0187 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1212 -3.1275 1.5888 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2717 -1.2895 -2.0637 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0353 -3.5676 1.3291 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6579 -3.1118 -0.4460 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3387 2.0758 -0.7757 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6185 2.5057 -2.4713 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8653 1.6403 -1.5574 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0928 -1.6440 3.4318 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6604 -2.5235 3.9864 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9733 -3.4046 3.2220 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 2 0 0 0 0
2 28 2 0 0 0 0
3 10 1 0 0 0 0
3 11 1 0 0 0 0
3 18 1 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
4 20 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
5 21 1 0 0 0 0
6 7 1 0 0 0 0
6 17 1 0 0 0 0
6 53 1 0 0 0 0
7 19 2 0 0 0 0
8 19 1 0 0 0 0
8 28 1 0 0 0 0
8 56 1 0 0 0 0
9 21 1 0 0 0 0
9 25 1 0 0 0 0
9 57 1 0 0 0 0
10 12 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 13 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
14 15 1 0 0 0 0
14 17 2 0 0 0 0
14 19 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 17 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
18 22 2 0 0 0 0
18 23 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
22 26 1 0 0 0 0
22 54 1 0 0 0 0
23 27 2 0 0 0 0
23 55 1 0 0 0 0
24 26 2 0 0 0 0
24 27 1 0 0 0 0
24 28 1 0 0 0 0
25 29 2 0 0 0 0
25 30 1 0 0 0 0
26 58 1 0 0 0 0
27 59 1 0 0 0 0
29 31 1 0 0 0 0
29 33 1 0 0 0 0
30 32 1 0 0 0 0
30 34 2 0 0 0 0
31 36 1 0 0 0 0
31 60 1 0 0 0 0
31 61 1 0 0 0 0
32 37 1 0 0 0 0
32 62 1 0 0 0 0
32 63 1 0 0 0 0
33 35 2 0 0 0 0
33 64 1 0 0 0 0
34 35 1 0 0 0 0
34 65 1 0 0 0 0
35 66 1 0 0 0 0
36 67 1 0 0 0 0
36 68 1 0 0 0 0
36 69 1 0 0 0 0
37 70 1 0 0 0 0
37 71 1 0 0 0 0
37 72 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(2,6-diethylphenyl)-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4,6-dihydro-1H-pyrrolo[3,4-c]pyrazole-5-carboxamide
4.2 InChl
InChI=1S/C28H35N7O2/c1-4-19-7-6-8-20(5-2)25(19)29-28(37)35-17-23-24(18-35)31-32-26(23)30-27(36)21-9-11-22(12-10-21)34-15-13-33(3)14-16-34/h6-12H,4-5,13-18H2,1-3H3,(H,29,37)(H2,30,31,32,36)
4.3 InChlKey
OBWNXGOQPLDDPS-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC1=C(C(=CC=C1)CC)NC(=O)N2CC3=C(C2)NN=C3NC(=O)C4=CC=C(C=C4)N5CCN(CC5)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
