3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
76 82 0 1 0 0 0 0 0999 V2000
1.9617 -2.2340 -2.1742 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1041 -2.4100 2.0749 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4601 3.7455 2.3285 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7549 5.3550 0.5592 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2432 1.1994 -2.3176 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7037 1.9239 -0.5428 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9312 -1.3536 -1.3242 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9026 -3.1894 1.2135 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7334 -0.7846 -0.2565 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3255 -1.3304 0.0602 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0494 0.5470 -0.6300 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1014 0.1311 0.3099 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5385 -1.5237 -1.3369 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7833 1.8691 -0.3417 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2215 -2.3498 1.2056 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4549 0.5064 -0.1363 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2719 2.1256 0.9416 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9554 2.8082 -1.3739 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6586 -0.4867 -0.3908 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7657 -2.0253 -2.3227 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9993 -3.1265 0.2414 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0720 -4.1857 2.2735 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4554 0.5544 0.7552 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7717 -1.2596 0.3131 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8786 -2.8271 -1.6536 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2502 -4.4970 -0.3837 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3037 -5.5747 1.6849 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6868 -1.9562 -0.6930 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4608 -5.5663 0.6872 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9221 3.3243 1.1515 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6177 4.0145 -1.1346 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0905 4.2434 0.1412 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8479 0.9233 0.4481 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9864 5.0326 1.9457 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3101 0.8501 -0.8681 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7000 1.3461 1.4835 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6217 1.2059 -1.1068 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0242 1.7006 1.2145 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4557 1.6198 -0.0934 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5621 1.6547 -1.9525 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2856 -0.7360 0.6899 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0884 -1.7331 -0.8739 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7316 0.5065 -1.6873 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0702 0.4280 1.3555 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5957 0.7535 -1.1824 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1557 1.4189 1.7553 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5737 2.6044 -2.3712 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0897 0.3264 -0.9881 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0272 -0.0164 0.3558 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1888 -1.2482 -2.9703 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1638 -2.6858 -2.9545 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8900 -2.8061 0.7966 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8530 -2.3913 -0.5458 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1995 -4.2057 2.9338 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9332 -3.8764 2.8774 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2554 0.3166 1.7980 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3591 -0.5792 0.9395 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3277 -2.0118 0.9771 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4395 -3.6640 -1.0962 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5397 -3.2553 -2.4150 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3907 -4.7748 -1.0065 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1263 -4.4522 -1.0399 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5088 -6.2908 2.4881 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3923 -5.9102 1.1746 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2451 -1.2034 -1.2628 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4227 -2.5709 -0.1631 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5533 -6.5512 0.2163 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4009 -5.3728 1.2182 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7523 4.7412 -1.9276 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5170 5.8029 2.5683 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0666 5.0394 2.1320 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6973 0.5131 -1.6964 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3399 1.4044 2.5083 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6843 2.0277 2.0098 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7828 2.5729 -2.5090 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2901 0.8866 -2.2381 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 15 2 0 0 0 0
3 30 1 0 0 0 0
3 34 1 0 0 0 0
4 32 1 0 0 0 0
4 34 1 0 0 0 0
5 37 1 0 0 0 0
5 40 1 0 0 0 0
6 39 1 0 0 0 0
6 40 1 0 0 0 0
7 13 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
8 15 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
9 41 1 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
10 42 1 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
11 43 1 0 0 0 0
12 16 1 0 0 0 0
12 44 1 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
16 23 2 0 0 0 0
16 45 1 0 0 0 0
17 30 1 0 0 0 0
17 46 1 0 0 0 0
18 31 2 0 0 0 0
18 47 1 0 0 0 0
19 24 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 25 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 26 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
22 27 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
23 33 1 0 0 0 0
23 56 1 0 0 0 0
24 28 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
25 28 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
26 29 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
27 29 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
28 65 1 0 0 0 0
28 66 1 0 0 0 0
29 67 1 0 0 0 0
29 68 1 0 0 0 0
30 32 2 0 0 0 0
31 32 1 0 0 0 0
31 69 1 0 0 0 0
33 35 2 0 0 0 0
33 36 1 0 0 0 0
34 70 1 0 0 0 0
34 71 1 0 0 0 0
35 37 1 0 0 0 0
35 72 1 0 0 0 0
36 38 2 0 0 0 0
36 73 1 0 0 0 0
37 39 2 0 0 0 0
38 39 1 0 0 0 0
38 74 1 0 0 0 0
40 75 1 0 0 0 0
40 76 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,2R,3R,4S)-3-(1,3-benzodioxol-5-yl)-2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-(piperidine-1-carbonyl)cyclobutyl]-piperidin-1-ylmethanone
4.2 InChl
InChI=1S/C32H36N2O6/c35-31(33-13-3-1-4-14-33)29-23(10-7-21-8-11-24-26(17-21)39-19-37-24)28(22-9-12-25-27(18-22)40-20-38-25)30(29)32(36)34-15-5-2-6-16-34/h7-12,17-18,23,28-30H,1-6,13-16,19-20H2/b10-7+/t23-,28-,29+,30+/m1/s1
4.3 InChlKey
FHGLOMNJXOFZGO-QDBQXVSASA-N
4.4 Canonical SMILES
C1CCN(CC1)C(=O)[C@H]2[C@@H]([C@H]([C@@H]2C(=O)N3CCCCC3)C4=CC5=C(C=C4)OCO5)/C=C/C6=CC7=C(C=C6)OCO7
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
