3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
74 78 0 0 0 0 0 0 0999 V2000
-0.1464 3.0557 -1.2422 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5854 2.5781 -1.5099 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8550 0.6810 -1.9554 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0161 0.2398 -2.6678 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2474 0.2212 -0.1184 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4439 -0.8471 -0.6281 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8503 0.7026 1.1336 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3040 -0.8023 0.5639 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3501 0.6417 1.0947 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5554 -1.1736 1.8113 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5434 -1.1245 -0.5652 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7764 -2.0884 -0.9627 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3918 1.0242 -0.8980 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2469 0.2758 -1.4555 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0671 2.4082 -0.3662 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3776 1.6429 -0.8091 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0129 -0.5081 1.5241 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1902 -0.9053 1.9115 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0806 1.7349 0.6286 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2252 -1.7868 2.8703 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1594 -1.3297 -1.7998 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5478 -2.0635 -1.6230 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2119 -2.2153 0.2386 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3623 -3.3087 -0.6256 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7585 3.9009 -0.6744 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1273 3.6659 -0.8049 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4063 -0.5644 1.4875 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4950 -1.2500 3.0707 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4738 1.6785 0.5922 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5299 -2.1316 4.0292 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4441 -2.6255 -2.2305 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9050 -3.2587 -1.9457 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4966 -3.5112 -0.1922 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7195 -4.5037 -0.9486 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3063 5.0088 0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0437 4.5389 -0.2184 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1366 0.5289 1.0215 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1648 -1.8632 4.1294 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1127 -3.7162 -1.4268 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4909 -4.4786 -1.6086 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2227 5.8817 0.6289 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5914 5.6466 0.4985 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4641 0.0840 1.9537 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5491 1.7209 1.3871 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1562 -1.4697 0.3911 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7368 0.1936 0.6971 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9834 3.0055 -0.3281 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6268 2.3011 0.6326 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0521 1.5861 0.2354 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4295 1.9447 -0.8547 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4629 -1.3631 1.9061 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6382 -0.4018 1.1233 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5758 2.6356 0.2895 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2888 -1.9997 2.8040 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4314 -0.4895 -2.4334 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0512 -1.1335 -1.8772 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7212 -2.0742 1.1979 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3257 -3.3764 -0.1313 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9227 -1.4582 1.8251 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4333 -1.0351 3.1510 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0425 2.5294 0.2290 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0514 -2.6084 4.8539 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9251 -2.7852 -3.1910 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0508 -3.2391 -2.4601 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2351 -4.3607 0.4320 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1772 -5.4543 -0.6903 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7569 5.2083 0.1462 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1128 4.3731 -0.3185 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2213 0.4851 0.9938 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6236 -2.1302 5.0324 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3330 -4.7252 -1.7627 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9904 -5.4090 -1.8607 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8708 6.7455 1.1853 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3048 6.3276 0.9533 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 25 1 0 0 0 0
2 16 1 0 0 0 0
2 26 1 0 0 0 0
3 13 2 0 0 0 0
4 14 2 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 13 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 14 1 0 0 0 0
7 9 1 0 0 0 0
7 43 1 0 0 0 0
7 44 1 0 0 0 0
8 10 1 0 0 0 0
8 45 1 0 0 0 0
8 46 1 0 0 0 0
9 17 2 0 0 0 0
9 19 1 0 0 0 0
10 18 2 0 0 0 0
10 20 1 0 0 0 0
11 21 2 0 0 0 0
11 23 1 0 0 0 0
12 22 2 0 0 0 0
12 24 1 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
17 27 1 0 0 0 0
17 51 1 0 0 0 0
18 28 1 0 0 0 0
18 52 1 0 0 0 0
19 29 2 0 0 0 0
19 53 1 0 0 0 0
20 30 2 0 0 0 0
20 54 1 0 0 0 0
21 31 1 0 0 0 0
21 55 1 0 0 0 0
22 32 1 0 0 0 0
22 56 1 0 0 0 0
23 33 2 0 0 0 0
23 57 1 0 0 0 0
24 34 2 0 0 0 0
24 58 1 0 0 0 0
25 26 1 0 0 0 0
25 35 2 0 0 0 0
26 36 2 0 0 0 0
27 37 2 0 0 0 0
27 59 1 0 0 0 0
28 38 2 0 0 0 0
28 60 1 0 0 0 0
29 37 1 0 0 0 0
29 61 1 0 0 0 0
30 38 1 0 0 0 0
30 62 1 0 0 0 0
31 39 2 0 0 0 0
31 63 1 0 0 0 0
32 40 2 0 0 0 0
32 64 1 0 0 0 0
33 39 1 0 0 0 0
33 65 1 0 0 0 0
34 40 1 0 0 0 0
34 66 1 0 0 0 0
35 41 1 0 0 0 0
35 67 1 0 0 0 0
36 42 1 0 0 0 0
36 68 1 0 0 0 0
37 69 1 0 0 0 0
38 70 1 0 0 0 0
39 71 1 0 0 0 0
40 72 1 0 0 0 0
41 42 2 0 0 0 0
41 73 1 0 0 0 0
42 74 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-benzyl-2-[2-[2-(N-benzylanilino)-2-oxoethoxy]phenoxy]-N-phenylacetamide
4.2 InChl
InChI=1S/C36H32N2O4/c39-35(37(31-19-9-3-10-20-31)25-29-15-5-1-6-16-29)27-41-33-23-13-14-24-34(33)42-28-36(40)38(32-21-11-4-12-22-32)26-30-17-7-2-8-18-30/h1-24H,25-28H2
4.3 InChlKey
PVWNDKPREJPMNY-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)CN(C2=CC=CC=C2)C(=O)COC3=CC=CC=C3OCC(=O)N(CC4=CC=CC=C4)C5=CC=CC=C5
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
