3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
82 87 0 0 0 0 0 0 0999 V2000
-2.4303 -2.5413 -1.0104 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4167 2.9518 1.5525 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2339 1.4683 -0.2175 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8446 1.9672 -0.6720 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9788 -0.9110 -0.3786 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0053 1.3457 0.9492 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2342 -2.6026 0.4308 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7731 0.0896 -0.1482 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7628 1.3525 0.0828 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8411 -0.1196 1.0558 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0978 -0.2788 -1.4792 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2534 2.3219 1.1585 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6237 0.9485 -0.8640 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1246 1.7029 -1.3538 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0097 1.8577 0.9596 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9607 2.3735 0.1817 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4301 1.0541 -1.6532 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7704 3.0375 -1.0115 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6916 3.1408 0.5085 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0858 2.6073 -0.8156 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7353 1.7430 -2.0229 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3692 0.0319 0.6832 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0381 -1.3573 -1.2889 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0491 1.7382 1.8963 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4378 0.3900 -0.0791 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6917 -1.4371 -0.5350 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7101 1.8451 1.1027 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5474 -0.6152 -0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5869 0.9965 0.6859 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3678 -1.1981 0.3551 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6993 -0.3922 0.7520 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6597 0.7736 -0.1743 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5926 1.5795 0.2227 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8750 -3.4603 0.3177 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8942 -4.6706 1.0109 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9559 -3.1004 -0.4873 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9943 -5.5209 0.8990 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0559 -3.9508 -0.5993 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0751 -5.1610 0.0939 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6348 -0.5798 -0.0104 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1236 0.4452 0.5895 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0640 0.5152 1.9161 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9924 -1.1458 1.4206 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8460 -0.6221 -2.2038 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5994 0.5953 -1.9216 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9627 3.2754 0.6974 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0233 2.5397 1.9067 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9432 0.1810 -1.5775 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2926 1.8199 -1.4448 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5994 1.7719 -2.3115 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9001 0.9298 -1.4323 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7675 1.1078 1.2203 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4002 2.0663 1.8430 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2496 1.5824 0.8857 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7618 3.2927 0.7414 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8082 0.9250 -2.5443 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6420 0.0672 -1.2220 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8044 3.0861 -1.3677 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2179 3.8671 -1.4681 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0977 4.0188 0.7891 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6835 3.2483 0.9591 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1301 3.6611 -1.1150 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0589 2.3372 -0.3931 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5241 1.0170 -2.2444 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6047 2.3780 -2.9072 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2339 1.0561 0.3273 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7345 -0.1272 1.5611 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4780 -2.2664 -0.8622 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5906 -1.6311 -2.2511 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3374 0.8423 2.4586 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6561 2.4656 2.6145 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6357 0.1973 -0.7956 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7157 -0.5465 0.4169 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5755 -0.8552 1.1955 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5039 1.2722 -0.6360 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6896 2.6584 0.1329 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1015 -3.0855 0.6467 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0586 -4.9621 1.6421 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9549 -2.1795 -1.0626 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0094 -6.4633 1.4386 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8945 -3.6734 -1.2312 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9309 -5.8238 0.0056 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 2 0 0 0 0
2 27 2 0 0 0 0
3 8 1 0 0 0 0
3 14 1 0 0 0 0
3 15 1 0 0 0 0
4 9 1 0 0 0 0
4 16 1 0 0 0 0
4 17 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
5 26 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
6 27 1 0 0 0 0
7 30 1 0 0 0 0
7 34 1 0 0 0 0
7 77 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 40 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
9 41 1 0 0 0 0
10 22 1 0 0 0 0
10 42 1 0 0 0 0
10 43 1 0 0 0 0
11 23 1 0 0 0 0
11 44 1 0 0 0 0
11 45 1 0 0 0 0
12 24 1 0 0 0 0
12 46 1 0 0 0 0
12 47 1 0 0 0 0
13 25 1 0 0 0 0
13 48 1 0 0 0 0
13 49 1 0 0 0 0
14 18 1 0 0 0 0
14 50 1 0 0 0 0
14 51 1 0 0 0 0
15 19 1 0 0 0 0
15 52 1 0 0 0 0
15 53 1 0 0 0 0
16 20 1 0 0 0 0
16 54 1 0 0 0 0
16 55 1 0 0 0 0
17 21 1 0 0 0 0
17 56 1 0 0 0 0
17 57 1 0 0 0 0
18 19 1 0 0 0 0
18 58 1 0 0 0 0
18 59 1 0 0 0 0
19 60 1 0 0 0 0
19 61 1 0 0 0 0
20 21 1 0 0 0 0
20 62 1 0 0 0 0
20 63 1 0 0 0 0
21 64 1 0 0 0 0
21 65 1 0 0 0 0
22 66 1 0 0 0 0
22 67 1 0 0 0 0
23 68 1 0 0 0 0
23 69 1 0 0 0 0
24 70 1 0 0 0 0
24 71 1 0 0 0 0
25 72 1 0 0 0 0
25 73 1 0 0 0 0
26 28 1 0 0 0 0
27 29 1 0 0 0 0
28 30 2 0 0 0 0
28 32 1 0 0 0 0
29 31 2 0 0 0 0
29 33 1 0 0 0 0
30 31 1 0 0 0 0
31 74 1 0 0 0 0
32 33 2 0 0 0 0
32 75 1 0 0 0 0
33 76 1 0 0 0 0
34 35 2 0 0 0 0
34 36 1 0 0 0 0
35 37 1 0 0 0 0
35 78 1 0 0 0 0
36 38 2 0 0 0 0
36 79 1 0 0 0 0
37 39 2 0 0 0 0
37 80 1 0 0 0 0
38 39 1 0 0 0 0
38 81 1 0 0 0 0
39 82 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[3-anilino-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
4.2 InChl
InChI=1S/C32H43N5O2/c38-31(36-20-12-27(13-21-36)34-16-4-5-17-34)25-10-11-29(30(24-25)33-26-8-2-1-3-9-26)32(39)37-22-14-28(15-23-37)35-18-6-7-19-35/h1-3,8-11,24,27-28,33H,4-7,12-23H2
4.3 InChlKey
PQOOIERVZAXHBP-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCN(C1)C2CCN(CC2)C(=O)C3=CC(=C(C=C3)C(=O)N4CCC(CC4)N5CCCC5)NC6=CC=CC=C6
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
