3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 59 0 0 0 0 0 0 0999 V2000
-0.7791 -0.4118 -0.2242 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6436 -2.5250 -0.3429 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1767 1.1735 0.9316 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6281 0.4022 0.2817 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0102 -0.7391 0.2424 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3643 -0.7126 -0.4707 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8763 1.0189 -0.4132 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1023 1.5050 -0.0598 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.8484 0.9218 -0.3591 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0766 0.1712 0.2001 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3437 2.1607 0.4184 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7609 1.5528 0.3116 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4753 1.2116 -0.1401 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4386 -1.0044 -0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1862 0.6927 0.4981 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1735 -1.5710 0.5411 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5020 -0.9320 -0.5973 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2597 0.1387 -1.3817 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2833 -1.3338 0.6546 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7963 -1.3241 -0.1272 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6832 -0.3089 -1.6999 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7056 -1.7617 0.3061 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5756 -0.2183 -0.1263 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5211 -1.1208 0.5724 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7115 -0.6376 0.9140 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0666 0.7594 0.5989 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3324 2.8925 -0.4262 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8348 1.0266 -1.4507 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9566 -0.3094 1.1795 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5584 -0.5323 -0.4844 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2094 3.1220 -0.0851 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9950 2.2518 1.4548 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4077 1.6961 1.1805 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3030 1.8518 -0.5930 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6091 2.2574 0.1603 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3717 1.1961 -1.2335 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3673 -1.0989 -1.1944 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2770 -1.6291 0.2241 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3355 1.2678 0.1213 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2151 0.8236 1.5867 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2770 -1.6016 1.6327 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0086 -2.5981 0.1996 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3883 -1.8025 -1.2572 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2820 1.0704 -0.8008 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7204 0.3749 -2.3067 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7652 -2.1444 1.1803 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3070 -0.4885 1.3553 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2091 0.5014 -2.2172 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6630 -1.1595 -2.3922 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2103 -1.9691 1.2552 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6952 -2.6935 -0.2717 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2795 -2.1582 0.7623 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4504 -1.2560 1.4103 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3284 3.2251 -0.1229 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5807 3.5162 0.0667 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2367 2.9909 -1.5116 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 20 1 0 0 0 0
2 20 2 0 0 0 0
3 26 2 0 0 0 0
4 9 1 0 0 0 0
4 13 1 0 0 0 0
4 14 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
5 20 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 8 1 0 0 0 0
7 23 2 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 28 1 0 0 0 0
10 12 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 12 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 15 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 16 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
17 43 1 0 0 0 0
18 21 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 22 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
24 52 1 0 0 0 0
25 26 1 0 0 0 0
25 53 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
27 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[1-(1-methyl-6-oxopyridazin-3-yl)piperidin-4-yl] 4-cyclobutylpiperazine-1-carboxylate
4.2 InChl
InChI=1S/C19H29N5O3/c1-21-18(25)6-5-17(20-21)23-9-7-16(8-10-23)27-19(26)24-13-11-22(12-14-24)15-3-2-4-15/h5-6,15-16H,2-4,7-14H2,1H3
4.3 InChlKey
BVUJMFFRMZRNAT-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C(=O)C=CC(=N1)N2CCC(CC2)OC(=O)N3CCN(CC3)C4CCC4
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
