3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
85 90 0 0 0 0 0 0 0999 V2000
1.0627 1.6552 -3.3179 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3187 -1.9807 1.1062 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0548 2.8423 1.1352 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3551 -1.1472 1.6686 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0550 -2.0508 0.4490 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4750 2.8850 -1.3958 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8162 -1.8829 -4.4852 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8108 -2.5646 0.3721 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0303 -0.5791 1.4335 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0923 -2.5163 1.2072 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2240 -0.4637 2.3034 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0017 2.6939 2.5894 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1025 3.8335 0.8928 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4710 2.6735 2.9843 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1949 3.4193 1.8676 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5481 -2.0817 0.3208 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7735 3.2387 0.5700 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7692 -1.9614 1.2319 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6629 -0.8192 2.0425 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8964 3.4184 -0.9440 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5783 -0.3240 1.1139 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6024 -1.0398 -0.3083 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4183 3.8525 -1.5859 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8487 -3.1649 0.3936 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7851 -1.5349 -0.8616 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0452 -0.9967 3.3722 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9275 -2.8768 -0.4100 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2105 -0.1282 -0.2754 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8760 -0.0066 1.5147 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1457 0.2620 -0.5434 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3429 -0.6792 3.7731 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5512 -0.6916 -1.6905 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2584 -0.1842 2.8444 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1705 0.7407 -0.6054 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0301 -3.8026 -0.7393 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8166 0.9293 -1.9413 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8967 -0.8084 -1.2813 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7321 1.8355 -2.2854 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9222 1.0804 -1.3687 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1067 0.6130 -1.9346 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5027 0.2491 -2.9472 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5428 -0.6200 -2.6172 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2455 -1.3169 -3.6480 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9694 -2.0362 -0.5778 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6039 -3.6145 0.1318 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8580 -0.1365 1.9916 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1035 0.0117 0.5177 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9236 -2.8858 0.5944 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0042 -3.1823 2.0751 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0335 -0.9006 3.2919 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4533 0.5990 2.4498 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5071 3.5511 3.0648 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4873 1.7841 2.9064 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4896 3.8155 -0.1298 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7653 4.8517 1.1264 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6323 3.1452 3.9588 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8428 1.6436 3.0424 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9211 2.7539 1.3873 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7402 4.2882 2.2499 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6056 -3.0660 -0.1638 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5716 -1.3447 -0.4919 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0309 2.4637 0.7896 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4101 4.1709 1.0220 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8309 -1.0069 1.7643 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8063 -2.7712 1.9699 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6341 4.1879 -1.1954 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2352 2.4793 -1.4004 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7618 4.7985 -1.1537 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2699 4.0089 -2.6599 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5811 -4.0677 0.9266 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3483 -1.3875 4.1093 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6051 0.3872 0.8103 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2206 0.6263 -0.1140 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0761 3.0305 -0.5919 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6411 -0.8185 4.8081 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4767 -1.0411 -2.1392 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2684 0.0641 3.1570 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6404 1.2543 0.1920 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9888 -3.3934 -0.4043 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0846 -3.9666 -1.8205 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8951 -4.7771 -0.2586 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7047 -1.4936 -1.0295 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5939 2.0951 -1.5769 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6928 1.2677 -2.5741 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2331 0.3964 -3.9913 H 0 0 0 0 0 0 0 0 0 0 0 0
1 38 2 0 0 0 0
2 8 1 0 0 0 0
2 9 1 0 0 0 0
2 16 1 0 0 0 0
3 12 1 0 0 0 0
3 13 1 0 0 0 0
3 17 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
4 19 1 0 0 0 0
5 18 1 0 0 0 0
5 22 1 0 0 0 0
5 24 1 0 0 0 0
6 23 1 0 0 0 0
6 38 1 0 0 0 0
6 74 1 0 0 0 0
7 43 3 0 0 0 0
8 10 1 0 0 0 0
8 44 1 0 0 0 0
8 45 1 0 0 0 0
9 11 1 0 0 0 0
9 46 1 0 0 0 0
9 47 1 0 0 0 0
10 48 1 0 0 0 0
10 49 1 0 0 0 0
11 50 1 0 0 0 0
11 51 1 0 0 0 0
12 14 1 0 0 0 0
12 52 1 0 0 0 0
12 53 1 0 0 0 0
13 15 1 0 0 0 0
13 54 1 0 0 0 0
13 55 1 0 0 0 0
14 15 1 0 0 0 0
14 56 1 0 0 0 0
14 57 1 0 0 0 0
15 58 1 0 0 0 0
15 59 1 0 0 0 0
16 18 1 0 0 0 0
16 60 1 0 0 0 0
16 61 1 0 0 0 0
17 20 1 0 0 0 0
17 62 1 0 0 0 0
17 63 1 0 0 0 0
18 64 1 0 0 0 0
18 65 1 0 0 0 0
19 21 1 0 0 0 0
19 26 2 0 0 0 0
20 23 1 0 0 0 0
20 66 1 0 0 0 0
20 67 1 0 0 0 0
21 28 1 0 0 0 0
21 29 2 0 0 0 0
22 25 1 0 0 0 0
22 30 2 0 0 0 0
23 68 1 0 0 0 0
23 69 1 0 0 0 0
24 27 2 0 0 0 0
24 70 1 0 0 0 0
25 27 1 0 0 0 0
25 32 2 0 0 0 0
26 31 1 0 0 0 0
26 71 1 0 0 0 0
27 35 1 0 0 0 0
28 34 2 0 0 0 0
28 37 1 0 0 0 0
29 33 1 0 0 0 0
29 72 1 0 0 0 0
30 39 1 0 0 0 0
30 73 1 0 0 0 0
31 33 2 0 0 0 0
31 75 1 0 0 0 0
32 40 1 0 0 0 0
32 76 1 0 0 0 0
33 77 1 0 0 0 0
34 36 1 0 0 0 0
34 78 1 0 0 0 0
35 79 1 0 0 0 0
35 80 1 0 0 0 0
35 81 1 0 0 0 0
36 38 1 0 0 0 0
36 41 2 0 0 0 0
37 42 2 0 0 0 0
37 82 1 0 0 0 0
39 40 2 0 0 0 0
39 83 1 0 0 0 0
40 84 1 0 0 0 0
41 42 1 0 0 0 0
41 85 1 0 0 0 0
42 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-cyano-5-[2-[4-[2-(3-methylindol-1-yl)ethyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide
4.2 InChl
InChI=1S/C36H42N6O/c1-28-27-42(34-11-4-2-9-32(28)34)22-19-40-17-20-41(21-18-40)35-12-5-3-10-33(35)30-23-29(26-37)24-31(25-30)36(43)38-13-8-16-39-14-6-7-15-39/h2-5,9-12,23-25,27H,6-8,13-22H2,1H3,(H,38,43)
4.3 InChlKey
PNYRDVBFYVDJJI-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CN(C2=CC=CC=C12)CCN3CCN(CC3)C4=CC=CC=C4C5=CC(=CC(=C5)C#N)C(=O)NCCCN6CCCC6
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
