3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
91 96 0 0 0 0 0 0 0999 V2000
4.0120 -5.9118 -1.4194 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7407 1.5993 1.8873 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4051 2.6338 1.0502 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1860 3.1875 -0.0470 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8364 -2.1501 0.5358 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2910 -5.0924 -1.2581 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0007 1.0133 1.8834 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2061 -0.6016 1.5861 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3450 -4.1728 -1.7087 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6586 -6.4775 -1.5830 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0054 -4.7423 -1.8584 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6788 -4.5654 -1.0797 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0081 -6.8155 -0.9559 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6533 -3.5927 -1.1432 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9045 0.1800 2.4237 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8266 0.9786 1.7679 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8754 -1.4632 0.1811 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5083 1.2555 1.2124 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5036 -0.3672 0.8638 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8577 0.7677 1.2773 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6375 -2.3179 -1.7093 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2800 -3.8027 0.0851 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5100 0.5207 1.8195 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1248 2.1714 1.1092 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2486 -1.2532 -1.0472 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8911 -2.7380 0.7473 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2100 2.4483 0.5535 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1066 2.9063 0.5019 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8341 -0.1603 1.2669 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7007 0.0563 3.9450 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0601 -1.2194 1.8006 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9602 -1.0333 1.0912 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9740 2.8022 -0.2467 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0581 3.4102 -1.4493 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4522 2.5564 -0.1687 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4249 3.5761 -2.0455 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4247 -1.3745 1.5064 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3218 3.6137 0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9568 1.2710 -0.3646 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1199 2.4625 -2.5176 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0006 4.8439 -2.1281 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4840 -2.4303 2.5910 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6960 3.3853 0.1713 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3309 1.0426 -0.2924 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3904 2.6168 -3.0722 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2712 4.9982 -2.6827 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2005 2.0998 -0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9660 3.8846 -3.1548 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1224 -3.1416 -1.4150 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4381 -4.2035 -2.8023 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7167 -6.6091 -2.6714 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9066 -7.1741 -1.1949 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6914 -5.5898 -1.7882 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0966 -4.5388 -2.9342 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4756 -3.9190 -1.4615 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6587 -4.4567 0.0117 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9646 -6.7838 0.1397 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3111 -7.8266 -1.2461 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8732 0.6770 2.2913 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1527 -2.1405 -2.6655 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2969 -4.7907 0.5375 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2733 -0.4065 2.3369 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2256 -0.2693 -1.5083 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3652 -2.9205 1.7089 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3376 3.8451 0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5543 -0.4523 4.4062 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6097 1.0458 4.4068 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7999 -0.5148 4.1941 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2284 -1.1474 0.7201 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9168 -1.7424 2.2393 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1733 -1.8423 1.9600 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7755 3.8227 -0.5962 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5241 2.1133 -0.9748 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5406 2.5747 -1.9405 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4585 4.3127 -1.6193 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2558 0.3057 2.0406 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4779 -1.8456 0.5194 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2634 -0.6784 1.6044 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9406 4.6193 0.2556 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2889 0.4387 -0.5709 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6840 1.4697 -2.4582 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4701 5.7189 -1.7619 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4225 -2.9896 2.5281 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4225 -1.9739 3.5846 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6565 -3.1415 2.5006 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3731 4.2083 0.3805 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7237 0.0414 -0.4438 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9317 1.7496 -3.4389 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7198 5.9853 -2.7465 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2703 1.9219 0.0320 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9555 4.0046 -3.5862 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 7 1 0 0 0 0
2 20 1 0 0 0 0
3 24 1 0 0 0 0
3 33 1 0 0 0 0
4 27 1 0 0 0 0
4 34 1 0 0 0 0
5 32 2 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
7 29 2 0 0 0 0
8 32 1 0 0 0 0
8 37 1 0 0 0 0
8 76 1 0 0 0 0
9 12 1 0 0 0 0
9 49 1 0 0 0 0
9 50 1 0 0 0 0
10 13 1 0 0 0 0
10 51 1 0 0 0 0
10 52 1 0 0 0 0
11 14 1 0 0 0 0
11 53 1 0 0 0 0
11 54 1 0 0 0 0
12 55 1 0 0 0 0
12 56 1 0 0 0 0
13 57 1 0 0 0 0
13 58 1 0 0 0 0
14 21 2 0 0 0 0
14 22 1 0 0 0 0
15 16 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
15 59 1 0 0 0 0
16 23 1 0 0 0 0
16 24 2 0 0 0 0
17 19 1 0 0 0 0
17 25 2 0 0 0 0
17 26 1 0 0 0 0
18 20 1 0 0 0 0
18 23 2 0 0 0 0
18 27 1 0 0 0 0
19 20 2 0 0 0 0
19 29 1 0 0 0 0
21 25 1 0 0 0 0
21 60 1 0 0 0 0
22 26 2 0 0 0 0
22 61 1 0 0 0 0
23 62 1 0 0 0 0
24 28 1 0 0 0 0
25 63 1 0 0 0 0
26 64 1 0 0 0 0
27 28 2 0 0 0 0
28 65 1 0 0 0 0
29 32 1 0 0 0 0
30 66 1 0 0 0 0
30 67 1 0 0 0 0
30 68 1 0 0 0 0
31 69 1 0 0 0 0
31 70 1 0 0 0 0
31 71 1 0 0 0 0
33 35 1 0 0 0 0
33 72 1 0 0 0 0
33 73 1 0 0 0 0
34 36 1 0 0 0 0
34 74 1 0 0 0 0
34 75 1 0 0 0 0
35 38 2 0 0 0 0
35 39 1 0 0 0 0
36 40 2 0 0 0 0
36 41 1 0 0 0 0
37 42 1 0 0 0 0
37 77 1 0 0 0 0
37 78 1 0 0 0 0
38 43 1 0 0 0 0
38 79 1 0 0 0 0
39 44 2 0 0 0 0
39 80 1 0 0 0 0
40 45 1 0 0 0 0
40 81 1 0 0 0 0
41 46 2 0 0 0 0
41 82 1 0 0 0 0
42 83 1 0 0 0 0
42 84 1 0 0 0 0
42 85 1 0 0 0 0
43 47 2 0 0 0 0
43 86 1 0 0 0 0
44 47 1 0 0 0 0
44 87 1 0 0 0 0
45 48 2 0 0 0 0
45 88 1 0 0 0 0
46 48 1 0 0 0 0
46 89 1 0 0 0 0
47 90 1 0 0 0 0
48 91 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide
4.2 InChl
InChI=1S/C40H43N3O5/c1-4-41-40(44)38-37(32-17-15-29(16-18-32)25-43-19-21-45-22-20-43)39(48-42-38)34-23-33(28(2)3)35(46-26-30-11-7-5-8-12-30)24-36(34)47-27-31-13-9-6-10-14-31/h5-18,23-24,28H,4,19-22,25-27H2,1-3H3,(H,41,44)
4.3 InChlKey
XPXSLNCYHCALKY-UHFFFAOYSA-N
4.4 Canonical SMILES
CCNC(=O)C1=NOC(=C1C2=CC=C(C=C2)CN3CCOCC3)C4=CC(=C(C=C4OCC5=CC=CC=C5)OCC6=CC=CC=C6)C(C)C
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
