3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 64 0 0 0 0 0 0 0999 V2000
-10.0058 -2.8448 -0.1069 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2757 1.4280 0.4536 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5200 0.0010 -1.2958 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8658 -1.0111 -0.5062 N 0 0 0 0 0 0 0 0 0 0 0 0
6.5518 0.9423 -0.6833 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3289 2.4906 -0.6831 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.0939 -1.6545 0.7950 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1366 -0.8788 -1.2323 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2274 0.2924 -0.3357 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7710 -3.0070 0.5920 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7900 -2.2491 -1.3868 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8657 0.1412 0.3234 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9066 1.4851 0.4313 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1292 1.6009 0.3864 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2734 2.6191 -0.0644 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1654 0.4085 0.9046 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3158 1.6611 0.3631 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8799 2.6771 -0.0869 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7720 0.4666 0.8821 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0353 1.8211 0.2553 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5220 1.9256 0.1737 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0745 0.9860 1.3112 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9828 2.3928 -0.6045 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4620 1.0625 1.2632 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3948 0.0299 -1.4199 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1673 0.8476 -0.6850 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7790 -1.1670 -0.5991 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9344 -1.1291 0.1728 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9754 -2.3011 -0.6188 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2914 -2.2411 0.9356 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3325 -3.4129 0.1442 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4905 -3.3828 0.9214 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1612 -1.8624 1.3254 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7233 -1.0203 1.4326 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8168 -0.2097 -0.6892 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9642 -0.4535 -2.2275 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8515 0.9796 0.2511 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0850 0.7733 -1.3123 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1276 -3.7041 0.0412 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9964 -3.4611 1.5623 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7651 -2.1443 -1.8734 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1814 -2.9203 -2.0051 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9407 -0.2657 1.3354 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2552 -0.5249 -0.3010 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8551 3.4613 -0.4284 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6254 -0.4831 1.3194 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4218 3.5906 -0.4563 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2275 -0.4028 1.2404 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7933 2.9003 -0.2518 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9616 1.8889 1.1783 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6280 0.4127 2.1185 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4719 2.9271 -1.3993 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0647 0.5429 2.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2867 0.5855 -1.7315 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8817 -0.2838 -2.3370 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0011 1.6679 -0.1320 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5647 -0.2443 0.1930 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0732 -2.3394 -1.2223 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1927 -2.2176 1.5411 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7094 -4.3024 0.1327 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7685 -4.2486 1.5152 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 12 1 0 0 0 0
2 13 1 0 0 0 0
3 26 2 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
5 25 1 0 0 0 0
5 26 1 0 0 0 0
5 56 1 0 0 0 0
6 20 2 0 0 0 0
6 23 1 0 0 0 0
7 10 1 0 0 0 0
7 33 1 0 0 0 0
7 34 1 0 0 0 0
8 11 1 0 0 0 0
8 35 1 0 0 0 0
8 36 1 0 0 0 0
9 12 1 0 0 0 0
9 37 1 0 0 0 0
9 38 1 0 0 0 0
10 39 1 0 0 0 0
10 40 1 0 0 0 0
11 41 1 0 0 0 0
11 42 1 0 0 0 0
12 43 1 0 0 0 0
12 44 1 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
14 17 1 0 0 0 0
14 18 2 0 0 0 0
14 19 1 0 0 0 0
15 18 1 0 0 0 0
15 45 1 0 0 0 0
16 19 2 0 0 0 0
16 46 1 0 0 0 0
17 22 1 0 0 0 0
17 23 2 0 0 0 0
18 47 1 0 0 0 0
19 48 1 0 0 0 0
20 21 1 0 0 0 0
20 24 1 0 0 0 0
21 26 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 24 2 0 0 0 0
22 51 1 0 0 0 0
23 52 1 0 0 0 0
24 53 1 0 0 0 0
25 27 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
28 30 1 0 0 0 0
28 57 1 0 0 0 0
29 31 2 0 0 0 0
29 58 1 0 0 0 0
30 32 2 0 0 0 0
30 59 1 0 0 0 0
31 32 1 0 0 0 0
31 60 1 0 0 0 0
32 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-benzyl-2-[5-[4-(2-morpholin-4-ylethoxy)phenyl]pyridin-2-yl]acetamide
4.2 InChl
InChI=1S/C26H29N3O3/c30-26(28-19-21-4-2-1-3-5-21)18-24-9-6-23(20-27-24)22-7-10-25(11-8-22)32-17-14-29-12-15-31-16-13-29/h1-11,20H,12-19H2,(H,28,30)
4.3 InChlKey
HUNGUWOZPQBXGX-UHFFFAOYSA-N
4.4 Canonical SMILES
C1COCCN1CCOC2=CC=C(C=C2)C3=CN=C(C=C3)CC(=O)NCC4=CC=CC=C4
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
