3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 68 0 0 0 0 0 0 0999 V2000
-2.1106 -2.3269 1.8954 I 0 0 0 0 0 0 0 0 0 0 0 0
3.8471 0.1753 -0.7776 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6447 1.7097 -1.0234 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2973 -0.5597 -1.9315 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6458 -2.8412 -0.8381 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6387 -0.9030 -1.8139 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5488 -1.4455 1.0111 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0296 -2.5519 -0.5551 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0623 -1.4213 -0.6791 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5141 -0.1058 -0.7853 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6939 -1.6916 -0.6882 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2226 -0.6464 -0.8033 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9365 -3.5363 -1.7354 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8761 -3.3127 0.7748 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2292 0.6690 -0.9094 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5976 0.9392 -0.9006 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6357 -0.9473 -0.8112 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3242 1.0253 0.2635 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5103 -1.5454 0.0571 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5981 2.7075 -0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7549 0.6822 0.5589 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7417 -1.4903 -0.6184 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9721 3.2808 0.1806 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0564 -0.2823 1.5203 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7830 1.3280 -0.1276 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0244 -1.9705 -0.1854 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3737 4.3874 -0.5675 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8477 2.7072 1.1026 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3862 -0.6012 1.7951 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1129 1.0091 0.1471 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6510 4.9205 -0.3937 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1249 3.2404 1.2764 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4145 0.0444 1.1085 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8128 -1.8434 1.5879 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5267 4.3470 0.5282 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6909 -3.1504 2.3438 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0574 -2.1693 -0.5651 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3395 -2.7173 -0.6162 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0651 -3.0128 -2.6894 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7204 -4.2980 -1.6622 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9721 -4.0546 -1.7641 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6586 -4.0728 0.8746 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9627 -2.6281 1.6260 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9083 -3.8202 0.8493 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9506 1.9624 -1.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7221 0.9147 1.1758 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2434 2.0708 -0.0580 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1046 3.4944 -0.3066 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2392 2.2941 0.9461 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2638 -0.7944 2.0592 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5608 2.0798 -0.8803 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7015 4.8419 -1.2903 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5475 1.8425 1.6886 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6210 -1.3529 2.5429 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9136 1.5113 -0.3878 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0048 -0.7486 1.5120 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9641 5.7816 -0.9767 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8071 2.7924 1.9929 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4500 -0.2042 1.3221 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5504 -1.9407 0.7846 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1352 -1.0420 2.2598 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5215 4.7615 0.6631 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6520 -3.4247 2.7892 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9512 -3.0697 3.1473 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3760 -3.9650 1.6835 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 10 1 0 0 0 0
2 18 1 0 0 0 0
3 15 1 0 0 0 0
3 20 1 0 0 0 0
4 6 1 0 0 0 0
4 17 1 0 0 0 0
5 26 2 0 0 0 0
6 22 2 0 0 0 0
7 26 1 0 0 0 0
7 34 1 0 0 0 0
7 56 1 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
8 37 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
10 16 1 0 0 0 0
11 12 2 0 0 0 0
11 38 1 0 0 0 0
12 15 1 0 0 0 0
12 17 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 16 2 0 0 0 0
16 45 1 0 0 0 0
17 19 2 0 0 0 0
18 21 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 22 1 0 0 0 0
20 23 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 24 2 0 0 0 0
21 25 1 0 0 0 0
22 26 1 0 0 0 0
23 27 2 0 0 0 0
23 28 1 0 0 0 0
24 29 1 0 0 0 0
24 50 1 0 0 0 0
25 30 2 0 0 0 0
25 51 1 0 0 0 0
27 31 1 0 0 0 0
27 52 1 0 0 0 0
28 32 2 0 0 0 0
28 53 1 0 0 0 0
29 33 2 0 0 0 0
29 54 1 0 0 0 0
30 33 1 0 0 0 0
30 55 1 0 0 0 0
31 35 2 0 0 0 0
31 57 1 0 0 0 0
32 35 1 0 0 0 0
32 58 1 0 0 0 0
33 59 1 0 0 0 0
34 36 1 0 0 0 0
34 60 1 0 0 0 0
34 61 1 0 0 0 0
35 62 1 0 0 0 0
36 63 1 0 0 0 0
36 64 1 0 0 0 0
36 65 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-iodo-1,2-oxazole-3-carboxamide
4.2 InChl
InChI=1S/C29H29IN2O4/c1-4-31-29(33)27-26(30)28(36-32-27)23-15-22(19(2)3)24(34-17-20-11-7-5-8-12-20)16-25(23)35-18-21-13-9-6-10-14-21/h5-16,19H,4,17-18H2,1-3H3,(H,31,33)
4.3 InChlKey
IMGRXNUBIXWPRF-UHFFFAOYSA-N
4.4 Canonical SMILES
CCNC(=O)C1=NOC(=C1I)C2=CC(=C(C=C2OCC3=CC=CC=C3)OCC4=CC=CC=C4)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
