3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 76 0 0 0 0 0 0 0999 V2000
8.1230 -2.8602 -0.0560 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6033 2.7935 0.2780 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4067 1.0345 -1.5847 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7500 0.1407 0.2983 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.4034 0.1890 -1.2819 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2717 0.7645 1.1657 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.8742 -1.6878 0.0719 N 0 0 0 0 0 0 0 0 0 0 0 0
8.8180 -1.3144 1.5097 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1875 1.8530 -0.7315 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0731 2.8402 0.4396 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9083 1.0094 -0.8363 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7858 3.6633 0.3428 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6637 1.8995 -0.8867 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3804 3.5956 0.2434 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4378 0.9933 -0.6399 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8553 2.7356 0.2605 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9352 1.6712 1.1476 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8972 3.0197 -0.6111 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9580 -0.3265 -0.1342 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0802 0.8749 1.1636 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0423 2.2233 -0.5951 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1338 1.1509 0.2923 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6923 -1.3115 0.6087 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3214 0.3247 0.3080 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4520 -0.8045 -0.4869 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1829 -1.8140 1.7948 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6320 -1.5349 -0.4016 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6302 -1.1093 0.4712 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4112 0.0391 1.2325 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4092 -1.2416 -1.3927 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9356 -2.7653 2.4742 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9109 -1.8485 0.6042 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4433 0.5068 2.1558 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5779 -2.6143 0.7605 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4275 -2.1258 -0.9483 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3891 -0.7766 -2.7068 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1571 -3.1785 1.9540 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5850 -0.1830 2.2504 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4232 -2.5465 -1.8202 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3847 -1.1972 -3.5785 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4018 -2.0822 -3.1351 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2636 2.4475 -1.6540 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0894 2.2965 1.3937 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9387 3.5140 0.4496 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8355 0.3254 0.0200 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9463 0.3814 -1.7351 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8361 4.3231 -0.5334 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7263 4.3051 1.2302 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8052 1.2219 -0.9381 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6688 2.4787 -1.8201 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3331 4.2474 1.1257 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3777 4.2514 -0.6378 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4654 1.5872 -2.4320 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1322 1.4473 1.8443 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8386 3.8524 -1.3061 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1373 0.0447 1.8637 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8551 2.4523 -1.2804 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2307 -1.4962 2.2068 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7726 -2.4261 -1.0085 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5713 -3.1840 3.4076 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2652 1.3993 2.7433 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5232 -2.9025 0.3128 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4295 -2.4972 0.0737 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1476 -0.0864 -3.0684 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7607 -3.9187 2.4666 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7104 -1.7822 1.6386 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3853 0.1150 2.9165 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6575 -3.2350 -1.4749 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3675 -0.8354 -4.6024 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6194 -2.4092 -3.8138 H 0 0 0 0 0 0 0 0 0 0 0 0
1 32 2 0 0 0 0
2 12 1 0 0 0 0
2 13 1 0 0 0 0
2 14 1 0 0 0 0
3 5 1 0 0 0 0
3 15 1 0 0 0 0
3 53 1 0 0 0 0
4 15 2 0 0 0 0
4 19 1 0 0 0 0
5 19 2 0 0 0 0
6 24 1 0 0 0 0
6 29 2 0 0 0 0
7 23 1 0 0 0 0
7 34 2 0 0 0 0
8 32 1 0 0 0 0
8 38 1 0 0 0 0
8 66 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
9 42 1 0 0 0 0
10 12 1 0 0 0 0
10 43 1 0 0 0 0
10 44 1 0 0 0 0
11 13 1 0 0 0 0
11 45 1 0 0 0 0
11 46 1 0 0 0 0
12 47 1 0 0 0 0
12 48 1 0 0 0 0
13 49 1 0 0 0 0
13 50 1 0 0 0 0
14 16 1 0 0 0 0
14 51 1 0 0 0 0
14 52 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 20 1 0 0 0 0
17 54 1 0 0 0 0
18 21 2 0 0 0 0
18 55 1 0 0 0 0
19 23 1 0 0 0 0
20 22 2 0 0 0 0
20 56 1 0 0 0 0
21 22 1 0 0 0 0
21 57 1 0 0 0 0
22 24 1 0 0 0 0
23 26 2 0 0 0 0
24 25 2 0 0 0 0
25 27 1 0 0 0 0
25 30 1 0 0 0 0
26 31 1 0 0 0 0
26 58 1 0 0 0 0
27 28 2 0 0 0 0
27 59 1 0 0 0 0
28 29 1 0 0 0 0
28 32 1 0 0 0 0
29 33 1 0 0 0 0
30 35 2 0 0 0 0
30 36 1 0 0 0 0
31 37 2 0 0 0 0
31 60 1 0 0 0 0
33 38 2 0 0 0 0
33 61 1 0 0 0 0
34 37 1 0 0 0 0
34 62 1 0 0 0 0
35 39 1 0 0 0 0
35 63 1 0 0 0 0
36 40 2 0 0 0 0
36 64 1 0 0 0 0
37 65 1 0 0 0 0
38 67 1 0 0 0 0
39 41 2 0 0 0 0
39 68 1 0 0 0 0
40 41 1 0 0 0 0
40 69 1 0 0 0 0
41 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-phenyl-2-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-6H-1,6-naphthyridin-5-one
4.2 InChl
InChI=1S/C33H29N7O/c41-33-27-20-26(23-6-2-1-3-7-23)30(36-28(27)13-17-35-33)24-11-9-22(10-12-24)21-40-18-14-25(15-19-40)31-37-32(39-38-31)29-8-4-5-16-34-29/h1-13,16-17,20,25H,14-15,18-19,21H2,(H,35,41)(H,37,38,39)
4.3 InChlKey
BTUWHHFNOHVCMQ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCC1C2=NC(=NN2)C3=CC=CC=N3)CC4=CC=C(C=C4)C5=C(C=C6C(=N5)C=CNC6=O)C7=CC=CC=C7
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
