3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 54 0 0 0 0 0 0 0999 V2000
4.8430 -0.7205 0.4836 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8489 0.1673 -1.6232 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1747 0.2401 -1.7783 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3963 1.1254 0.1668 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1734 0.7433 -0.1216 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9334 2.6433 0.5647 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7820 3.6412 0.5990 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7352 1.5513 0.4455 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0071 1.2462 -1.1671 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1044 0.2624 1.1225 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4782 1.6356 -1.0433 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5768 0.6614 1.2116 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9928 1.2666 0.2602 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3325 0.0704 -0.5114 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0347 -1.4475 0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8087 0.1555 0.1391 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5954 2.4904 0.4721 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1302 -0.4477 -0.2044 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7344 -2.3817 -1.0083 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4317 -2.2488 1.4009 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1729 0.3418 0.2379 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0974 -0.7588 0.1247 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0681 -0.7776 -0.8766 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0119 -1.8138 1.0332 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9535 -1.8515 -0.9697 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8974 -2.8878 0.9402 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8682 -2.9066 -0.0612 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4900 2.0042 -1.7677 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9145 0.2867 -1.6913 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0220 -0.7827 0.7989 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6547 0.3419 2.1195 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5713 2.6516 -0.6409 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9526 1.6256 -2.0296 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6730 1.6554 1.6653 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1133 -0.0437 1.8522 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3870 -0.8297 -0.0387 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0484 -0.0303 -1.2111 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1438 0.3953 0.4962 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1146 -0.9297 -0.1673 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7804 -2.9010 -0.8604 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6853 -1.8906 -1.9832 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5191 -3.1422 -1.1011 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6268 -2.9320 1.6955 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6013 -1.5839 2.2556 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3403 -2.8361 1.2332 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1647 3.5257 0.9392 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2498 4.5238 0.7629 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2669 -1.8176 1.8255 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7151 -1.8801 -1.7444 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8319 -3.7087 1.6483 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5576 -3.7426 -0.1332 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9040 0.0472 -2.3922 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 15 1 0 0 0 0
2 14 2 0 0 0 0
3 23 1 0 0 0 0
3 52 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 13 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
5 14 1 0 0 0 0
6 8 1 0 0 0 0
6 17 2 0 0 0 0
7 17 1 0 0 0 0
7 46 1 0 0 0 0
7 47 1 0 0 0 0
8 21 2 0 0 0 0
9 11 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 12 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
15 18 1 0 0 0 0
15 19 1 0 0 0 0
15 20 1 0 0 0 0
16 21 1 0 0 0 0
16 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
22 24 2 0 0 0 0
23 25 2 0 0 0 0
24 26 1 0 0 0 0
24 48 1 0 0 0 0
25 27 1 0 0 0 0
25 49 1 0 0 0 0
26 27 2 0 0 0 0
26 50 1 0 0 0 0
27 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl 4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazine-1-carboxylate
4.2 InChl
InChI=1S/C19H25N5O3/c1-19(2,3)27-18(26)24-10-8-23(9-11-24)15-12-14(21-22-17(15)20)13-6-4-5-7-16(13)25/h4-7,12,25H,8-11H2,1-3H3,(H2,20,22)
4.3 InChlKey
AQTNUGRRZDRZIA-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CCN(CC1)C2=CC(=NN=C2N)C3=CC=CC=C3O
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
