3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 69 0 0 0 0 0 0 0999 V2000
-3.9650 -1.6544 0.2960 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9332 -0.9557 -0.5356 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3409 0.8246 -0.7539 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3284 -1.2626 0.1452 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8736 -3.6099 0.1517 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9155 -0.2523 0.3769 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9463 0.7037 0.4875 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7096 2.8202 0.8454 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8252 -0.1583 0.3865 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4846 -0.8091 -0.8342 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2562 1.3089 0.4870 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0007 -0.6028 -0.8241 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7798 1.4447 0.4539 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3055 -0.2805 0.3194 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7916 1.0077 -0.7968 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6287 -1.9649 0.2378 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6492 -0.9935 0.2031 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1777 -3.2688 0.2094 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0157 -2.5723 0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3852 -2.8978 0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6836 -2.3566 0.5718 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6909 -1.4409 1.1818 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3263 -2.0408 0.6316 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8015 -4.0703 -0.5697 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0999 -3.5291 -0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1589 -4.3860 -0.6295 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0815 1.7952 -0.1960 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0384 -0.1180 -0.4257 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0360 2.8464 -0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2054 2.0731 -1.1113 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1430 1.1333 -1.2055 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7179 2.4915 0.2058 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3740 4.1880 -0.2592 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7379 3.4780 0.3141 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3940 5.1746 -0.1506 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0759 4.8196 0.1361 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6127 3.1150 0.6073 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1771 -0.6939 1.2792 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0670 -0.3860 -1.7574 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2747 -1.8850 -0.8554 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8216 1.8858 -0.3401 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8731 1.7480 1.4159 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4096 -1.0364 -1.7449 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4415 -1.1523 0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0269 2.5132 0.4712 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2091 0.9964 1.3597 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8778 0.2000 1.2085 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9424 0.2220 -0.5865 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2051 0.5894 -1.7212 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2945 0.5317 0.0527 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0451 2.0736 -0.7948 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8549 0.0685 0.2152 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8706 -4.1036 0.2326 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3618 -1.1282 2.1814 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6428 -1.9646 1.3312 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0143 -1.1349 1.1462 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0942 -4.7538 -1.0331 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1542 -3.7864 -0.1155 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4835 -5.2974 -1.1230 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2633 2.9694 -1.7131 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9945 1.2534 -1.8652 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4439 1.4470 0.3387 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3931 4.5116 -0.4482 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6582 6.2200 -0.2812 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3235 5.6002 0.2193 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 16 1 0 0 0 0
2 28 2 0 0 0 0
3 12 1 0 0 0 0
3 13 1 0 0 0 0
3 15 1 0 0 0 0
4 17 2 0 0 0 0
4 19 1 0 0 0 0
5 18 1 0 0 0 0
5 19 2 0 0 0 0
6 7 1 0 0 0 0
6 22 1 0 0 0 0
6 28 1 0 0 0 0
7 27 2 0 0 0 0
8 37 3 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 38 1 0 0 0 0
10 12 1 0 0 0 0
10 39 1 0 0 0 0
10 40 1 0 0 0 0
11 13 1 0 0 0 0
11 41 1 0 0 0 0
11 42 1 0 0 0 0
12 43 1 0 0 0 0
12 44 1 0 0 0 0
13 45 1 0 0 0 0
13 46 1 0 0 0 0
14 47 1 0 0 0 0
14 48 1 0 0 0 0
15 49 1 0 0 0 0
15 50 1 0 0 0 0
15 51 1 0 0 0 0
16 17 1 0 0 0 0
16 18 2 0 0 0 0
17 52 1 0 0 0 0
18 53 1 0 0 0 0
19 20 1 0 0 0 0
20 23 1 0 0 0 0
20 24 2 0 0 0 0
21 22 1 0 0 0 0
21 23 2 0 0 0 0
21 25 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
23 56 1 0 0 0 0
24 26 1 0 0 0 0
24 57 1 0 0 0 0
25 26 2 0 0 0 0
25 58 1 0 0 0 0
26 59 1 0 0 0 0
27 29 1 0 0 0 0
27 30 1 0 0 0 0
28 31 1 0 0 0 0
29 32 1 0 0 0 0
29 33 2 0 0 0 0
30 31 2 0 0 0 0
30 60 1 0 0 0 0
31 61 1 0 0 0 0
32 34 2 0 0 0 0
32 62 1 0 0 0 0
33 35 1 0 0 0 0
33 63 1 0 0 0 0
34 36 1 0 0 0 0
34 37 1 0 0 0 0
35 36 2 0 0 0 0
35 64 1 0 0 0 0
36 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[1-[[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile
4.2 InChl
InChI=1S/C29H28N6O2/c1-34-12-10-21(11-13-34)20-37-26-17-31-29(32-18-26)25-7-3-5-23(15-25)19-35-28(36)9-8-27(33-35)24-6-2-4-22(14-24)16-30/h2-9,14-15,17-18,21H,10-13,19-20H2,1H3
4.3 InChlKey
AHYMHWXQRWRBKT-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1CCC(CC1)COC2=CN=C(N=C2)C3=CC=CC(=C3)CN4C(=O)C=CC(=N4)C5=CC=CC(=C5)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
