3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
76 80 0 0 0 0 0 0 0999 V2000
3.1962 3.7815 -1.1783 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1962 3.7810 1.1793 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7513 -1.6143 0.3423 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7520 -1.6150 -0.3433 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2997 1.4462 -1.2289 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2996 1.4456 1.2290 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9552 -0.8407 -0.6087 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9553 -0.8412 0.6084 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5031 -0.7422 -0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5549 0.5594 -0.8080 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5032 -0.7424 0.1184 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5549 0.5589 0.8084 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1286 -2.9226 0.5923 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1302 -1.7683 -0.1442 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1282 -2.9221 -0.5926 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1298 -1.7682 0.1448 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6714 0.1294 -1.0587 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6751 1.4070 -1.7262 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6714 0.1289 1.0582 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6750 1.4061 1.7267 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9233 -3.7258 1.6230 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9903 -2.5337 0.8627 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9230 -3.7250 -1.6235 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9901 -2.5333 -0.8623 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3780 -3.8889 1.1976 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3778 -3.8884 -1.1978 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6829 2.6781 -0.9991 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6830 2.6776 0.9994 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3070 2.6788 -0.4868 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3072 2.6786 0.4868 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2319 2.6793 -1.3755 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0752 2.6791 -0.8886 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0751 2.6783 0.8886 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2320 2.6782 1.3755 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9466 -1.3490 -1.5844 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9465 -1.3499 1.5839 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9976 -1.7123 -0.1033 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4681 -0.3208 0.8942 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6599 1.0654 0.1608 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5428 0.5272 -1.2765 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9976 -1.7124 0.1024 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4685 -0.3208 -0.8947 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6602 1.0652 -0.1602 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5427 0.5267 1.2771 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0306 -3.5005 -0.3359 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1361 -2.8287 1.0406 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6306 -0.8041 -0.2661 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1516 -2.2814 -1.1145 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0299 -3.5003 0.3353 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1360 -2.8280 -1.0414 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6303 -0.8041 0.2669 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1510 -2.2816 1.1149 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6533 0.2115 -0.6726 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6048 -0.3297 -2.0524 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6483 0.9819 -2.7365 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0882 2.4177 -1.8057 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6534 0.2111 0.6718 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6046 -0.3306 2.0517 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6478 0.9806 2.7368 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0881 2.4167 1.8068 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8830 -3.2193 2.5960 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4661 -4.7127 1.7577 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9989 -2.6750 0.4576 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0947 -1.9432 1.7820 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8830 -3.2182 -2.5964 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4658 -4.7119 -1.7585 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9985 -2.6748 -0.4571 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0946 -1.9425 -1.7814 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4310 -4.5419 0.3179 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9514 -4.3745 1.9948 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4305 -4.5417 -0.3182 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9513 -4.3737 -1.9950 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4016 2.6787 -2.4491 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9059 2.6781 -1.5896 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9058 2.6765 1.5896 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4017 2.6768 2.4491 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 2 0 0 0 0
2 28 2 0 0 0 0
3 7 1 0 0 0 0
3 13 1 0 0 0 0
3 14 1 0 0 0 0
4 8 1 0 0 0 0
4 15 1 0 0 0 0
4 16 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
5 27 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
6 28 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 35 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 36 1 0 0 0 0
9 17 1 0 0 0 0
9 37 1 0 0 0 0
9 38 1 0 0 0 0
10 18 1 0 0 0 0
10 39 1 0 0 0 0
10 40 1 0 0 0 0
11 19 1 0 0 0 0
11 41 1 0 0 0 0
11 42 1 0 0 0 0
12 20 1 0 0 0 0
12 43 1 0 0 0 0
12 44 1 0 0 0 0
13 21 1 0 0 0 0
13 45 1 0 0 0 0
13 46 1 0 0 0 0
14 22 1 0 0 0 0
14 47 1 0 0 0 0
14 48 1 0 0 0 0
15 23 1 0 0 0 0
15 49 1 0 0 0 0
15 50 1 0 0 0 0
16 24 1 0 0 0 0
16 51 1 0 0 0 0
16 52 1 0 0 0 0
17 53 1 0 0 0 0
17 54 1 0 0 0 0
18 55 1 0 0 0 0
18 56 1 0 0 0 0
19 57 1 0 0 0 0
19 58 1 0 0 0 0
20 59 1 0 0 0 0
20 60 1 0 0 0 0
21 25 1 0 0 0 0
21 61 1 0 0 0 0
21 62 1 0 0 0 0
22 25 1 0 0 0 0
22 63 1 0 0 0 0
22 64 1 0 0 0 0
23 26 1 0 0 0 0
23 65 1 0 0 0 0
23 66 1 0 0 0 0
24 26 1 0 0 0 0
24 67 1 0 0 0 0
24 68 1 0 0 0 0
25 69 1 0 0 0 0
25 70 1 0 0 0 0
26 71 1 0 0 0 0
26 72 1 0 0 0 0
27 29 1 0 0 0 0
28 30 1 0 0 0 0
29 31 2 0 0 0 0
29 33 1 0 0 0 0
30 32 2 0 0 0 0
30 34 1 0 0 0 0
31 32 1 0 0 0 0
31 73 1 0 0 0 0
32 74 1 0 0 0 0
33 34 2 0 0 0 0
33 75 1 0 0 0 0
34 76 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[4-(4-piperidin-1-ylpiperidine-1-carbonyl)phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
4.2 InChl
InChI=1S/C28H42N4O2/c33-27(31-19-11-25(12-20-31)29-15-3-1-4-16-29)23-7-9-24(10-8-23)28(34)32-21-13-26(14-22-32)30-17-5-2-6-18-30/h7-10,25-26H,1-6,11-22H2
4.3 InChlKey
HOUMUCTZMMLNTR-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCN(CC1)C2CCN(CC2)C(=O)C3=CC=C(C=C3)C(=O)N4CCC(CC4)N5CCCCC5
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
