3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
73 77 0 0 0 0 0 0 0999 V2000
11.0209 2.1789 0.7033 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2407 -1.2148 -1.5443 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2519 0.6333 -1.6758 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6118 -1.4772 1.2843 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8755 -0.6480 0.0598 N 0 0 0 0 0 0 0 0 0 0 0 0
9.1193 0.1960 0.0770 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9723 -0.3455 -0.4788 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7894 -0.4595 0.2341 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7300 -0.7702 0.1072 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.1492 0.5901 -0.2794 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7570 -0.5113 0.1658 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0305 -1.8334 -0.0695 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9246 0.6472 -0.3785 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6263 -1.8163 0.5332 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5247 0.6593 0.2322 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1016 -0.5483 -0.5155 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4757 -0.6789 0.0708 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4843 0.1140 -0.4424 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9869 0.9978 1.2982 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0931 1.5043 -0.5556 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6626 2.3512 1.1162 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8028 -1.4375 1.0288 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7540 0.0495 -0.8748 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9931 0.3058 -1.3033 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4630 -1.2340 0.5851 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2144 0.6909 -0.4757 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9242 -1.6270 0.3960 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3132 -0.7396 0.0949 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4084 -1.4679 1.0409 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3596 0.0190 -0.8628 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6058 -0.1083 -0.7566 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1107 -0.5247 0.6886 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9854 0.6332 0.4429 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8073 1.9275 0.8793 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7170 1.8371 -0.3101 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9028 2.6891 0.4028 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7071 -0.5817 -0.9179 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8722 -0.4296 1.2504 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6037 -2.6662 0.3563 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9393 -2.0350 -1.1455 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4165 1.6067 -0.1818 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8419 0.5632 -1.4706 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6954 -1.7976 1.6281 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1254 -2.7479 0.2415 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9547 1.4665 -0.2417 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5837 0.8944 1.3025 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5093 -0.3952 -1.4105 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0530 -0.4906 0.2739 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4806 0.4309 2.0960 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9526 1.1705 1.5920 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1478 1.4315 -0.8384 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5814 2.1046 -1.3173 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1352 2.9641 0.3755 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6666 2.8998 2.0632 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3317 -2.0039 1.7900 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2612 0.6342 -1.6382 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5798 1.1934 -1.7931 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2687 -0.4059 -2.0908 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8609 -2.1474 0.6101 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3261 -0.7020 1.5337 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9336 1.4275 0.2859 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9677 1.1401 -1.1298 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0421 -2.2348 -0.5096 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2646 -2.2347 1.2411 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1038 -2.0603 1.7948 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1191 0.6066 -1.6321 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1189 -1.3227 0.8629 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9864 2.2897 1.4828 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6477 2.0191 -0.8307 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0810 3.7431 0.5635 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5266 -0.2829 -1.5766 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0798 -1.2517 -0.1392 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9243 -1.0669 -1.5067 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 21 1 0 0 0 0
2 16 2 0 0 0 0
3 31 2 0 0 0 0
4 32 2 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
5 17 1 0 0 0 0
6 16 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
7 31 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
8 32 1 0 0 0 0
9 28 1 0 0 0 0
9 31 1 0 0 0 0
9 67 1 0 0 0 0
10 33 1 0 0 0 0
10 35 1 0 0 0 0
10 37 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 16 1 0 0 0 0
11 38 1 0 0 0 0
12 14 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 15 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
17 22 2 0 0 0 0
17 23 1 0 0 0 0
18 20 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 21 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
22 29 1 0 0 0 0
22 55 1 0 0 0 0
23 30 2 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
24 58 1 0 0 0 0
25 27 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
29 65 1 0 0 0 0
30 66 1 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
34 36 1 0 0 0 0
34 68 1 0 0 0 0
35 36 2 0 0 0 0
35 69 1 0 0 0 0
36 70 1 0 0 0 0
37 71 1 0 0 0 0
37 72 1 0 0 0 0
37 73 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-(1-methylpyrrole-2-carbonyl)-N-[4-[4-(morpholine-4-carbonyl)piperidin-1-yl]phenyl]piperazine-1-carboxamide
4.2 InChl
InChI=1S/C27H36N6O4/c1-29-10-2-3-24(29)26(35)31-13-15-33(16-14-31)27(36)28-22-4-6-23(7-5-22)30-11-8-21(9-12-30)25(34)32-17-19-37-20-18-32/h2-7,10,21H,8-9,11-20H2,1H3,(H,28,36)
4.3 InChlKey
ZNFJGCDCPYTEKF-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C=CC=C1C(=O)N2CCN(CC2)C(=O)NC3=CC=C(C=C3)N4CCC(CC4)C(=O)N5CCOCC5
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
