3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 51 0 0 0 0 0 0 0999 V2000
-1.9854 -1.2531 0.7486 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0002 -0.1666 0.2232 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8919 -0.0649 0.1311 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9433 1.0329 0.5581 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3008 1.0668 0.4811 N 0 0 0 0 0 0 0 0 0 0 0 0
9.5273 0.2592 -0.1607 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7106 0.9368 -0.4274 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8268 -1.1551 0.9111 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1040 1.1700 0.1568 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1801 -1.3424 0.2288 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3866 -0.3197 0.2091 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1679 0.7470 -0.5182 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2820 -0.0297 0.0522 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6374 0.4825 -0.4198 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8405 -0.2793 -0.1367 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3767 -0.0121 -0.2363 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9219 -1.0964 -0.5463 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3727 1.0137 0.6399 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2720 -0.2962 -1.3875 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7423 0.7665 0.7316 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6415 -0.5436 -1.2959 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6815 1.0085 -0.2245 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2116 -1.0596 1.1387 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3031 -1.0618 -0.6247 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9527 0.0371 -0.0993 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3714 0.1595 -0.1331 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7845 0.6774 -1.4906 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1337 1.8617 -0.3538 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9621 -0.7952 1.9385 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2990 -2.1131 0.9681 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5964 1.9567 -0.4275 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0260 1.5225 1.1924 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7536 -2.0683 0.8182 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0314 -1.7544 -0.7769 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8552 0.7797 -1.5683 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9557 1.7271 -0.0771 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1448 -0.9076 -0.9850 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8898 1.6200 1.4018 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7096 -0.7174 -2.2167 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3979 -1.9453 -0.9714 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2952 1.1895 1.5657 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1197 -1.1532 -2.0579 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5042 1.6724 0.6285 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7501 0.7683 -0.2435 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4457 1.5655 -1.1381 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0164 -0.4781 2.0461 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6371 -1.9901 1.2063 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2753 -1.3209 1.1327 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8455 -1.8780 -1.0908 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 7 1 0 0 0 0
2 8 1 0 0 0 0
2 11 1 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
3 13 1 0 0 0 0
4 5 1 0 0 0 0
4 13 2 0 0 0 0
5 25 2 0 0 0 0
6 26 3 0 0 0 0
7 9 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 10 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 12 1 0 0 0 0
12 14 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 17 1 0 0 0 0
14 18 2 0 0 0 0
14 19 1 0 0 0 0
15 16 1 0 0 0 0
15 22 1 0 0 0 0
15 23 1 0 0 0 0
15 37 1 0 0 0 0
16 20 2 0 0 0 0
16 21 1 0 0 0 0
17 24 2 0 0 0 0
17 40 1 0 0 0 0
18 20 1 0 0 0 0
18 38 1 0 0 0 0
19 21 2 0 0 0 0
19 39 1 0 0 0 0
20 41 1 0 0 0 0
21 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
24 25 1 0 0 0 0
24 49 1 0 0 0 0
25 26 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-[4-[2-(4-propan-2-ylphenyl)acetyl]piperazin-1-yl]pyridazine-3-carbonitrile
4.2 InChl
InChI=1S/C20H23N5O/c1-15(2)17-5-3-16(4-6-17)13-20(26)25-11-9-24(10-12-25)19-8-7-18(14-21)22-23-19/h3-8,15H,9-13H2,1-2H3
4.3 InChlKey
LGWDVWIZDPGCFG-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)C1=CC=C(C=C1)CC(=O)N2CCN(CC2)C3=NN=C(C=C3)C#N
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
