3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 69 0 1 0 0 0 0 0999 V2000
1.7198 -1.2369 -0.9647 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7417 0.5984 -1.2570 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3208 1.9223 0.1107 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1617 -1.5446 0.4511 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4261 -0.1088 -1.2931 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6932 -0.2332 1.0395 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0751 0.3828 -0.6673 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0329 -1.7864 0.4456 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1730 0.8780 -0.0832 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7726 1.2646 -1.5781 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3670 0.5080 -0.9550 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7855 2.0864 -0.8551 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5531 -0.8834 -0.3561 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6921 1.0045 -0.3885 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0902 1.6155 -0.7088 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4277 3.3261 -0.3254 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0373 2.3848 -0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9571 -2.4971 -0.4955 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9232 -2.8298 0.3671 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4876 0.6963 0.8050 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3747 4.0952 0.3507 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6796 3.6245 0.4970 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3524 0.9297 2.0450 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0290 -3.3258 -0.8034 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9360 -4.0875 0.9870 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9706 0.3915 -0.6867 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0267 -4.5767 -0.1768 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0023 -4.9524 0.7008 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7551 1.4374 1.7292 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0831 -0.3256 -0.1397 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3472 1.1198 0.4416 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8448 -0.5471 -1.2348 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5981 0.9096 1.0221 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0955 -0.7575 -0.6545 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4722 -0.0291 0.4739 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0143 0.5467 2.1904 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1360 1.9661 0.0399 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3057 0.4697 0.9268 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0620 1.9275 -2.0906 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2469 0.7061 -2.3963 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2374 0.9094 -1.9684 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4178 -0.5812 -1.0838 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8078 0.5758 0.6155 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6836 2.0984 -0.3201 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3828 0.6644 -1.1434 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4181 3.7115 -0.4373 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5186 0.2974 1.1367 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0968 5.0613 0.7618 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4135 4.2275 1.0246 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8618 1.6718 2.6866 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4362 0.0034 2.6252 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8171 -3.0247 -1.4823 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1476 -4.3889 1.6687 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8389 -5.2719 -0.3754 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0337 -5.9327 1.1699 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3076 1.6111 2.6583 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3193 0.7110 1.1365 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7217 2.3822 1.1778 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7073 1.8787 0.8820 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5566 -1.1173 -2.1137 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8293 1.5134 1.8930 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7723 -1.4899 -1.0860 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5300 -2.2221 -0.1552 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0203 0.2541 2.5087 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0521 1.6156 1.9544 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3392 0.3294 3.0250 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 18 1 0 0 0 0
2 14 1 0 0 0 0
2 26 1 0 0 0 0
3 17 1 0 0 0 0
3 20 1 0 0 0 0
4 30 1 0 0 0 0
4 63 1 0 0 0 0
5 30 2 0 0 0 0
6 35 1 0 0 0 0
6 36 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
8 13 2 0 0 0 0
8 19 1 0 0 0 0
9 11 1 0 0 0 0
9 37 1 0 0 0 0
9 38 1 0 0 0 0
10 12 1 0 0 0 0
10 39 1 0 0 0 0
10 40 1 0 0 0 0
11 14 1 0 0 0 0
11 41 1 0 0 0 0
11 42 1 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 17 1 0 0 0 0
15 45 1 0 0 0 0
16 21 2 0 0 0 0
16 46 1 0 0 0 0
17 22 2 0 0 0 0
18 19 1 0 0 0 0
18 24 2 0 0 0 0
19 25 2 0 0 0 0
20 23 1 0 0 0 0
20 30 1 0 0 0 0
20 47 1 0 0 0 0
21 22 1 0 0 0 0
21 48 1 0 0 0 0
22 49 1 0 0 0 0
23 29 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
24 27 1 0 0 0 0
24 52 1 0 0 0 0
25 28 1 0 0 0 0
25 53 1 0 0 0 0
26 31 2 0 0 0 0
26 32 1 0 0 0 0
27 28 2 0 0 0 0
27 54 1 0 0 0 0
28 55 1 0 0 0 0
29 56 1 0 0 0 0
29 57 1 0 0 0 0
29 58 1 0 0 0 0
31 33 1 0 0 0 0
31 59 1 0 0 0 0
32 34 2 0 0 0 0
32 60 1 0 0 0 0
33 35 2 0 0 0 0
33 61 1 0 0 0 0
34 35 1 0 0 0 0
34 62 1 0 0 0 0
36 64 1 0 0 0 0
36 65 1 0 0 0 0
36 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2-[3-[[1,3-benzoxazol-2-yl-[3-(4-methoxyphenoxy)propyl]amino]methyl]phenoxy]butanoic acid
4.2 InChl
InChI=1S/C28H30N2O6/c1-3-25(27(31)32)35-23-9-6-8-20(18-23)19-30(28-29-24-10-4-5-11-26(24)36-28)16-7-17-34-22-14-12-21(33-2)13-15-22/h4-6,8-15,18,25H,3,7,16-17,19H2,1-2H3,(H,31,32)/t25-/m1/s1
4.3 InChlKey
ZHKNLJLMDFQVHJ-RUZDIDTESA-N
4.4 Canonical SMILES
CCC(C(=O)O)OC1=CC=CC(=C1)CN(CCCOC2=CC=C(C=C2)OC)C3=NC4=CC=CC=C4O3
4.5 lsomeric SMILES
CC[C@H](C(=O)O)OC1=CC=CC(=C1)CN(CCCOC2=CC=C(C=C2)OC)C3=NC4=CC=CC=C4O3
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
