3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 56 0 1 0 0 0 0 0999 V2000
-4.9364 1.8530 0.1012 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6655 2.2545 -0.7561 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4112 2.2867 -0.7980 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3112 -0.4803 0.0022 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1711 -1.2883 0.4306 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4767 -1.9864 -0.7567 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2228 -0.2270 1.1276 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8592 0.7950 -0.5733 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4094 0.6193 0.6529 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0712 1.6221 -1.0161 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2294 -2.7734 -0.2946 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4335 -2.9463 -1.4770 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3402 0.9557 1.8099 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6408 2.9789 -1.5569 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9941 -1.9161 -0.0778 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4616 0.5188 0.5341 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2547 -0.3311 0.3217 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8801 -1.6869 -1.1305 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2383 -1.3526 1.1746 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0103 -0.8944 -0.9309 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3687 -0.5601 1.3744 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6101 1.1129 1.9749 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7583 -0.3145 0.2742 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4490 1.7606 -0.4104 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4649 -0.6746 1.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5128 -2.0764 1.1158 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1509 -1.2409 -1.4920 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6884 0.2927 1.9343 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6000 -1.1758 1.5280 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2194 0.6290 -1.4461 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2769 1.3589 0.1682 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9835 0.0841 -0.1148 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6339 1.0955 -1.7982 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0298 -3.5352 -1.0427 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4510 -3.3395 0.6200 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7949 -3.7271 -0.7991 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9328 -3.4352 -2.3198 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3022 -2.4167 -1.8809 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1746 1.5731 1.4601 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7457 0.0500 2.2709 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8190 1.5386 2.5773 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9821 2.8712 -2.4240 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5169 3.5653 -1.8546 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1200 3.5613 -0.7889 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6983 -2.1168 -2.1119 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5616 -1.5303 2.0061 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6827 -0.7230 -1.7671 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5104 -0.1498 2.3680 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5066 1.7411 2.0468 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7036 0.3251 2.7311 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7600 1.7553 2.2337 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6615 0.2549 0.5229 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7644 -1.2274 0.8813 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8467 -0.6092 -0.7776 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5891 3.0418 -1.3362 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
2 24 1 0 0 0 0
2 55 1 0 0 0 0
3 24 2 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
5 6 1 0 0 0 0
5 25 1 0 0 0 0
5 26 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
6 27 1 0 0 0 0
7 9 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 10 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 13 1 0 0 0 0
9 32 1 0 0 0 0
10 14 1 0 0 0 0
10 33 1 0 0 0 0
11 15 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 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 18 2 0 0 0 0
15 19 1 0 0 0 0
16 17 1 0 0 0 0
16 22 1 0 0 0 0
16 23 1 0 0 0 0
16 24 1 0 0 0 0
17 20 2 0 0 0 0
17 21 1 0 0 0 0
18 20 1 0 0 0 0
18 45 1 0 0 0 0
19 21 2 0 0 0 0
19 46 1 0 0 0 0
20 47 1 0 0 0 0
21 48 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[4-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-methylpropyl]phenyl]-2-methylpropanoic acid
4.2 InChl
InChI=1S/C20H31NO3/c1-14(11-21-12-15(2)24-16(3)13-21)10-17-6-8-18(9-7-17)20(4,5)19(22)23/h6-9,14-16H,10-13H2,1-5H3,(H,22,23)/t14?,15-,16+
4.3 InChlKey
OZMMLYFAEKBWEE-MQVJKMGUSA-N
4.4 Canonical SMILES
CC1CN(CC(O1)C)CC(C)CC2=CC=C(C=C2)C(C)(C)C(=O)O
4.5 lsomeric SMILES
C[C@@H]1CN(C[C@@H](O1)C)CC(C)CC2=CC=C(C=C2)C(C)(C)C(=O)O
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
