3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 64 0 0 0 0 0 0 0999 V2000
-0.4453 1.5305 1.4634 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1644 0.9788 0.6351 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2712 0.8237 -0.1208 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4814 0.6670 2.3074 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.9028 0.0505 -2.0958 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6287 1.6657 2.4458 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8116 0.7442 2.1330 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5277 2.4807 1.7419 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9665 0.1592 1.4480 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4323 1.0192 0.7462 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7065 0.1631 0.3970 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6500 2.3481 0.7091 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0864 0.0105 0.4143 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2858 -1.3241 0.3080 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3784 0.5880 -0.9362 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7050 0.4377 1.4751 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8487 -2.2031 1.1915 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5376 -0.0395 -1.2933 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3741 -1.6762 -0.6485 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7703 1.5636 -1.6734 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4696 -3.5431 1.1116 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1415 0.3420 -2.4914 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9950 -3.0162 -0.7281 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3742 1.9449 -2.8716 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1521 0.0533 0.4315 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5428 -3.9496 0.1520 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5597 1.3341 -3.2806 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4400 -0.2508 -0.2182 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3526 -1.0793 0.4012 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7414 0.2887 -1.4460 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5590 -1.3480 -0.2361 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7837 -0.7637 -1.4722 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9931 2.7010 2.4501 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2666 1.4518 3.4599 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5635 0.9319 2.9092 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5422 -0.3100 2.2464 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1422 3.5067 1.7000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9352 2.3258 2.7502 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3383 -0.1321 2.4397 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1974 -0.5631 1.1589 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6556 0.8873 -0.0164 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7014 2.0859 0.7437 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2903 2.6678 -0.2779 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4613 3.0306 0.9908 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4816 -1.0107 0.4800 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6788 0.1301 -0.5985 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5706 -1.9401 1.9540 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0019 -0.8147 -0.6930 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9409 -0.9664 -1.3447 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8483 2.0659 -1.4150 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8955 -4.2706 1.7966 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0640 -0.1341 -2.8105 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2738 -3.3330 -1.4759 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9207 2.7157 -3.4882 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9807 -0.4109 1.4221 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2475 -4.9928 0.0897 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0293 1.6305 -4.2139 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1486 -1.5233 1.3710 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0639 0.9461 -1.9806 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2999 -1.9943 0.2203 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7089 -0.9415 -2.0105 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 8 1 0 0 0 0
1 9 1 0 0 0 0
2 3 1 0 0 0 0
2 12 1 0 0 0 0
2 13 1 0 0 0 0
3 25 2 0 0 0 0
4 16 3 0 0 0 0
5 30 1 0 0 0 0
5 32 2 0 0 0 0
6 7 1 0 0 0 0
6 33 1 0 0 0 0
6 34 1 0 0 0 0
7 10 1 0 0 0 0
7 35 1 0 0 0 0
7 36 1 0 0 0 0
8 12 1 0 0 0 0
8 37 1 0 0 0 0
8 38 1 0 0 0 0
9 13 1 0 0 0 0
9 39 1 0 0 0 0
9 40 1 0 0 0 0
10 11 1 0 0 0 0
10 41 1 0 0 0 0
10 42 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
11 16 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 17 2 0 0 0 0
14 19 1 0 0 0 0
15 18 2 0 0 0 0
15 20 1 0 0 0 0
17 21 1 0 0 0 0
17 47 1 0 0 0 0
18 22 1 0 0 0 0
18 48 1 0 0 0 0
19 23 2 0 0 0 0
19 49 1 0 0 0 0
20 24 2 0 0 0 0
20 50 1 0 0 0 0
21 26 2 0 0 0 0
21 51 1 0 0 0 0
22 27 2 0 0 0 0
22 52 1 0 0 0 0
23 26 1 0 0 0 0
23 53 1 0 0 0 0
24 27 1 0 0 0 0
24 54 1 0 0 0 0
25 28 1 0 0 0 0
25 55 1 0 0 0 0
26 56 1 0 0 0 0
27 57 1 0 0 0 0
28 29 1 0 0 0 0
28 30 2 0 0 0 0
29 31 2 0 0 0 0
29 58 1 0 0 0 0
30 59 1 0 0 0 0
31 32 1 0 0 0 0
31 60 1 0 0 0 0
32 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,2-diphenyl-5-[4-[(E)-pyridin-3-ylmethylideneamino]piperazin-1-yl]pentanenitrile
4.2 InChl
InChI=1S/C27H29N5/c28-23-27(25-10-3-1-4-11-25,26-12-5-2-6-13-26)14-8-16-31-17-19-32(20-18-31)30-22-24-9-7-15-29-21-24/h1-7,9-13,15,21-22H,8,14,16-20H2/b30-22+
4.3 InChlKey
QFYKXKMYVYOUNJ-JBASAIQMSA-N
4.4 Canonical SMILES
C1CN(CCN1CCCC(C#N)(C2=CC=CC=C2)C3=CC=CC=C3)N=CC4=CN=CC=C4
4.5 lsomeric SMILES
C1CN(CCN1CCCC(C#N)(C2=CC=CC=C2)C3=CC=CC=C3)/N=C/C4=CN=CC=C4
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
