3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 73 0 1 0 0 0 0 0999 V2000
-2.0944 0.2214 0.6985 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0935 0.2235 -0.6928 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4111 2.0361 1.1487 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4122 2.0358 -1.1467 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0053 1.6437 0.0025 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2308 -0.3198 1.3720 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2516 0.8300 1.3318 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2274 -0.3198 -1.3689 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2501 0.8283 -1.3314 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6706 -1.6567 0.8271 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3380 0.7383 0.2755 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6663 -1.6574 -0.8248 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3390 0.7350 -0.2779 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2667 1.5635 0.7648 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2679 1.5652 -0.7599 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0912 2.3519 0.3709 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0947 2.3556 -0.3633 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2741 -2.5937 1.6695 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4765 -1.9631 -0.5222 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1318 1.2944 -0.9870 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5422 0.0976 0.5673 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2662 -2.5956 -1.6685 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4749 -1.9632 0.5250 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1339 1.2919 0.9823 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5385 0.0924 -0.5752 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1332 3.7417 0.3853 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1468 3.7401 -0.3808 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0073 4.4390 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6808 -3.8293 1.1661 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8833 -3.1987 -1.0256 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1300 1.2101 -1.9578 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5402 0.0131 -0.4035 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6720 -3.8317 -1.1657 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8809 -3.1993 1.0277 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1343 1.2061 1.9506 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5388 0.0065 0.3933 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4854 -4.1318 -0.1814 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3341 0.5693 -1.6661 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4794 -4.1337 0.1823 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3366 0.5634 1.6562 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8984 -0.4713 2.4090 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7422 0.9067 2.3111 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8923 -0.4710 -2.4051 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7381 0.9041 -2.3122 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4348 -2.3688 2.7206 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0137 -1.2500 -1.1991 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2036 1.7900 -1.2540 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7160 -0.3387 1.5473 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4246 -2.3711 -2.7200 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0149 -1.2492 1.2029 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2071 1.7889 1.2514 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7086 -0.3441 -1.5555 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0223 4.2873 0.6835 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0368 4.2833 -0.6798 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0080 5.5248 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1507 -4.5553 1.8230 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7327 -3.4339 -2.0752 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9687 1.6403 -2.9419 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4776 -0.4861 -0.1766 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1392 -4.5587 -1.8236 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7325 -3.4340 2.0776 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9760 1.6369 2.9350 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4748 -0.4943 0.1641 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8028 -5.0936 -0.5736 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1108 0.5026 -2.4222 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7962 -5.0958 0.5739 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1151 0.4956 2.4104 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 14 1 0 0 0 0
2 8 1 0 0 0 0
2 15 1 0 0 0 0
3 7 1 0 0 0 0
3 14 2 0 0 0 0
4 9 1 0 0 0 0
4 15 2 0 0 0 0
5 16 2 0 0 0 0
5 17 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 41 1 0 0 0 0
7 11 1 0 0 0 0
7 42 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 43 1 0 0 0 0
9 13 1 0 0 0 0
9 44 1 0 0 0 0
10 18 2 0 0 0 0
10 19 1 0 0 0 0
11 20 2 0 0 0 0
11 21 1 0 0 0 0
12 22 2 0 0 0 0
12 23 1 0 0 0 0
13 24 2 0 0 0 0
13 25 1 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
16 26 1 0 0 0 0
17 27 2 0 0 0 0
18 29 1 0 0 0 0
18 45 1 0 0 0 0
19 30 2 0 0 0 0
19 46 1 0 0 0 0
20 31 1 0 0 0 0
20 47 1 0 0 0 0
21 32 2 0 0 0 0
21 48 1 0 0 0 0
22 33 1 0 0 0 0
22 49 1 0 0 0 0
23 34 2 0 0 0 0
23 50 1 0 0 0 0
24 35 1 0 0 0 0
24 51 1 0 0 0 0
25 36 2 0 0 0 0
25 52 1 0 0 0 0
26 28 2 0 0 0 0
26 53 1 0 0 0 0
27 28 1 0 0 0 0
27 54 1 0 0 0 0
28 55 1 0 0 0 0
29 37 2 0 0 0 0
29 56 1 0 0 0 0
30 37 1 0 0 0 0
30 57 1 0 0 0 0
31 38 2 0 0 0 0
31 58 1 0 0 0 0
32 38 1 0 0 0 0
32 59 1 0 0 0 0
33 39 2 0 0 0 0
33 60 1 0 0 0 0
34 39 1 0 0 0 0
34 61 1 0 0 0 0
35 40 2 0 0 0 0
35 62 1 0 0 0 0
36 40 1 0 0 0 0
36 63 1 0 0 0 0
37 64 1 0 0 0 0
38 65 1 0 0 0 0
39 66 1 0 0 0 0
40 67 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4S,5R)-2-[6-[(4S,5R)-4,5-diphenyl-4,5-dihydro-1,3-oxazol-2-yl]pyridin-2-yl]-4,5-diphenyl-4,5-dihydro-1,3-oxazole
4.2 InChl
InChI=1S/C35H27N3O2/c1-5-14-24(15-6-1)30-32(26-18-9-3-10-19-26)39-34(37-30)28-22-13-23-29(36-28)35-38-31(25-16-7-2-8-17-25)33(40-35)27-20-11-4-12-21-27/h1-23,30-33H/t30-,31-,32+,33+/m0/s1
4.3 InChlKey
SMYDLHVQRYQCDL-UYEZAFAQSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C2C(OC(=N2)C3=NC(=CC=C3)C4=NC(C(O4)C5=CC=CC=C5)C6=CC=CC=C6)C7=CC=CC=C7
4.5 lsomeric SMILES
C1=CC=C(C=C1)[C@H]2[C@H](OC(=N2)C3=NC(=CC=C3)C4=N[C@H]([C@H](O4)C5=CC=CC=C5)C6=CC=CC=C6)C7=CC=CC=C7
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
