3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 69 0 1 0 0 0 0 0999 V2000
4.0435 1.1056 -0.3379 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1908 2.9395 1.8649 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9568 -6.6540 0.5857 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5103 3.1761 -0.8951 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1988 -1.2702 -0.5593 N 0 0 1 0 0 0 0 0 0 0 0 0
-1.3319 1.0993 -0.7011 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4844 0.8992 0.6191 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3374 2.8988 -0.3355 N 0 0 0 0 0 0 0 0 0 0 0 0
7.0675 2.8795 0.8017 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1379 0.5091 -1.4172 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1213 -0.1870 -0.9222 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1985 1.0291 -0.8710 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0272 -1.0223 -1.3304 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4111 4.0733 0.2212 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2974 -0.0398 0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2521 3.5573 -0.8957 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7891 3.5811 0.5037 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7337 -2.6019 -0.8125 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3246 1.8465 -1.2637 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2528 3.2447 0.6818 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7514 -3.6806 -0.4404 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1869 2.1567 -0.2403 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6193 1.5472 0.8948 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2587 -3.7556 0.8624 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3340 -4.6048 -1.3981 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1631 1.3056 0.5171 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6515 -4.7546 1.2074 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5761 -5.6039 -1.0531 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9247 2.5384 0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0689 -5.6788 0.2497 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8870 4.0380 0.4683 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5293 2.1017 1.9485 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4205 -6.6731 1.9350 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2581 0.8116 -2.4654 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4889 -0.3019 -1.9520 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5791 1.8517 -1.4869 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0970 1.4086 0.1534 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9075 -1.4724 -0.8598 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0571 -1.4191 -2.3511 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2549 5.1452 0.2793 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9457 0.0695 1.0682 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9459 -0.9215 -0.0177 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0318 2.5883 -1.3267 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6512 4.2761 -1.6012 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5507 4.3148 0.7385 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9162 2.6308 1.0079 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0375 -2.7073 -1.8627 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6362 -2.7735 -0.2133 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3340 2.0883 -2.3178 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5409 3.2426 -1.2714 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9737 1.5404 1.9154 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5796 -3.0458 1.6206 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7083 -4.5586 -2.4172 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8236 0.4345 0.4509 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8076 1.4524 1.5425 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9931 -4.7558 2.2369 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8978 -6.3209 -1.8034 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9064 4.7169 1.3257 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9020 3.7003 0.2404 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4835 4.5680 -0.3981 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5368 1.7335 1.7314 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5705 2.7628 2.8197 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8983 1.2494 2.1960 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1186 -7.5118 2.0251 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6026 -6.8608 2.6389 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9796 -5.7640 2.1812 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 26 1 0 0 0 0
2 20 2 0 0 0 0
3 30 1 0 0 0 0
3 33 1 0 0 0 0
4 29 2 0 0 0 0
5 11 1 0 0 0 0
5 13 1 0 0 0 0
5 18 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 19 1 0 0 0 0
7 23 2 0 0 0 0
8 20 1 0 0 0 0
8 22 1 0 0 0 0
8 50 1 0 0 0 0
9 29 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 34 1 0 0 0 0
11 12 1 0 0 0 0
11 15 1 0 0 0 0
11 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
14 20 1 0 0 0 0
14 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 17 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 21 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 22 2 0 0 0 0
19 49 1 0 0 0 0
21 24 2 0 0 0 0
21 25 1 0 0 0 0
22 23 1 0 0 0 0
23 51 1 0 0 0 0
24 27 1 0 0 0 0
24 52 1 0 0 0 0
25 28 2 0 0 0 0
25 53 1 0 0 0 0
26 29 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
27 30 2 0 0 0 0
27 56 1 0 0 0 0
28 30 1 0 0 0 0
28 57 1 0 0 0 0
31 58 1 0 0 0 0
31 59 1 0 0 0 0
31 60 1 0 0 0 0
32 61 1 0 0 0 0
32 62 1 0 0 0 0
32 63 1 0 0 0 0
33 64 1 0 0 0 0
33 65 1 0 0 0 0
33 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[1-[(3S,5S)-5-[[2-(dimethylamino)-2-oxoethoxy]methyl]-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]pyrazol-4-yl]cyclopropanecarboxamide
4.2 InChl
InChI=1S/C24H33N5O4/c1-27(2)23(30)16-33-15-21-10-20(14-28(21)12-17-4-8-22(32-3)9-5-17)29-13-19(11-25-29)26-24(31)18-6-7-18/h4-5,8-9,11,13,18,20-21H,6-7,10,12,14-16H2,1-3H3,(H,26,31)/t20-,21-/m0/s1
4.3 InChlKey
VDURNXBLNZFWHO-SFTDATJTSA-N
4.4 Canonical SMILES
CN(C)C(=O)COC[C@@H]1C[C@@H](CN1CC2=CC=C(C=C2)OC)N3C=C(C=N3)NC(=O)C4CC4
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
