3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 69 0 0 0 0 0 0 0999 V2000
-1.4002 -0.6501 2.0985 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.3426 -3.0596 -1.8503 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-5.7490 -0.5322 1.4628 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3913 1.5429 -0.5056 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4668 -0.5342 0.9869 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8399 1.6241 0.6476 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0851 1.6661 -0.8270 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7976 -1.5406 1.3688 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5928 -1.6199 0.2400 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2402 1.7536 0.4347 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8488 2.9687 1.2232 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1012 2.2192 1.5722 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4246 0.4713 0.6080 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6654 2.3294 -1.4458 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2709 0.1539 -0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7581 3.2965 -0.6909 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8342 1.4274 -2.3552 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3559 2.5714 0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2737 0.7050 -1.5869 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5499 0.9677 -1.0930 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9252 -1.1084 0.4538 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3958 1.2914 -0.5075 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7872 -1.9147 0.0979 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6952 -0.0606 -0.3171 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3804 2.2697 -0.3837 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0169 -0.3923 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0241 0.5663 0.1314 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6985 1.9230 -0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2226 -0.1286 0.4565 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5874 -1.7744 0.7954 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8841 -2.8362 -0.9447 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9253 -1.4707 0.5164 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9036 -2.8919 0.2084 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4847 -2.5558 0.4504 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7813 -3.6175 -1.2897 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5290 0.4179 0.6916 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5816 -3.4774 -0.5921 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6312 1.9154 -0.5643 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9552 3.9349 0.7453 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0139 2.9011 1.9103 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1065 1.6587 2.4990 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0496 2.6835 1.3292 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3654 2.9231 -2.0476 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3467 3.8819 0.0252 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3078 3.9997 -1.4028 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3733 2.0476 -3.1353 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4473 0.6827 -2.8709 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0186 3.3278 0.5039 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0630 1.9971 0.9027 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1680 -0.0291 -0.9102 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8839 0.1673 -2.3238 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2896 0.3126 -1.9300 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2042 1.7599 -1.4747 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9482 -0.8420 -0.3911 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1460 3.3195 -0.5453 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4508 2.7012 0.0235 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5445 -2.3321 0.7317 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1434 -2.8901 0.9937 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4442 -3.0132 -0.7759 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6168 -3.7012 0.3845 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4569 -2.4613 0.9851 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8387 -4.3404 -2.0996 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2776 -4.0851 -0.8607 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3499 -0.1368 1.1438 H 0 0 0 0 0 0 0 0 0 0 0 0
1 30 1 0 0 0 0
2 31 1 0 0 0 0
3 8 1 0 0 0 0
3 13 1 0 0 0 0
4 14 1 0 0 0 0
4 20 1 0 0 0 0
5 36 1 0 0 0 0
5 64 1 0 0 0 0
6 36 2 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
7 22 1 0 0 0 0
8 21 2 0 0 0 0
9 26 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 38 1 0 0 0 0
11 12 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 15 2 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
14 43 1 0 0 0 0
15 20 1 0 0 0 0
15 21 1 0 0 0 0
16 18 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 19 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 23 1 0 0 0 0
22 24 2 0 0 0 0
22 25 1 0 0 0 0
23 30 2 0 0 0 0
23 31 1 0 0 0 0
24 26 1 0 0 0 0
24 54 1 0 0 0 0
25 28 2 0 0 0 0
25 55 1 0 0 0 0
26 27 2 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
28 56 1 0 0 0 0
29 32 2 0 0 0 0
29 36 1 0 0 0 0
30 34 1 0 0 0 0
31 35 2 0 0 0 0
32 57 1 0 0 0 0
33 58 1 0 0 0 0
33 59 1 0 0 0 0
33 60 1 0 0 0 0
34 37 2 0 0 0 0
34 61 1 0 0 0 0
35 37 1 0 0 0 0
35 62 1 0 0 0 0
37 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1-methylindole-3-carboxylic acid
4.2 InChl
InChI=1S/C28H27Cl2N3O4/c1-32-14-20(28(34)35)19-8-7-17(13-24(19)32)33-11-9-18(10-12-33)36-15-21-26(31-37-27(21)16-5-6-16)25-22(29)3-2-4-23(25)30/h2-4,7-8,13-14,16,18H,5-6,9-12,15H2,1H3,(H,34,35)
4.3 InChlKey
RPVDFHPBGBMWID-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C=C(C2=C1C=C(C=C2)N3CCC(CC3)OCC4=C(ON=C4C5=C(C=CC=C5Cl)Cl)C6CC6)C(=O)O
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
