3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 68 0 1 0 0 0 0 0999 V2000
4.3901 3.8436 0.3978 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1981 1.4390 -2.5765 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7802 1.1688 -0.5185 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7752 -3.3268 0.6789 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5456 -3.5066 -1.5753 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6568 -0.5478 0.7650 N 0 0 2 0 0 0 0 0 0 0 0 0
2.5613 1.5101 -0.2885 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0085 1.6104 -0.3559 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5153 2.4759 0.8076 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6188 0.2091 -0.4980 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9664 2.2241 1.2166 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1110 1.0085 2.1280 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9430 -0.3545 1.4565 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4730 -1.9782 0.4895 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0282 -2.3197 0.2389 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7770 1.4324 -1.4228 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5820 -2.5498 -1.0626 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1358 -2.4059 1.3076 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3122 1.3615 -1.1851 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2437 -2.8663 -1.2952 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7975 -2.7223 1.0748 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3513 -2.9527 -0.2266 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5748 1.8348 -2.1520 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1760 0.8234 0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9500 1.7703 -1.9281 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5512 0.7589 0.2295 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4382 1.2324 -0.7372 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0439 -3.2834 -0.4685 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2098 0.6067 0.7207 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7097 0.5952 0.7596 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4029 1.6891 1.2779 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4110 -0.5098 0.2773 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7973 1.6779 1.3140 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8055 -0.5211 0.3133 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4985 0.5728 0.8318 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2361 2.1392 -1.2923 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8681 2.3596 1.6860 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0481 -0.3138 -1.2727 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6273 0.2928 -0.9261 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3365 3.0996 1.7663 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6150 2.1404 0.3364 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1122 1.0366 2.5770 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4040 1.0916 2.9636 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7872 -0.5442 0.7799 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0362 -1.0913 2.2658 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7804 -2.5847 1.3532 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1110 -2.3167 -0.3388 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1426 1.5073 0.6347 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6216 4.4013 1.1601 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2659 -2.4936 -1.9053 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4717 -2.2273 2.3257 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9160 -3.0426 -2.3164 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1368 -2.7774 1.9354 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2140 2.2616 -3.0840 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4757 0.4179 0.7728 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6364 2.1414 -2.6842 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8577 0.3237 1.1744 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8412 1.2018 1.5668 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8560 -0.4278 0.8250 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7151 -3.5473 0.5045 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8683 2.5571 1.6545 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8829 -1.3674 -0.1311 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3371 2.5299 1.7171 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3516 -1.3812 -0.0628 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5842 0.5642 0.8596 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 49 1 0 0 0 0
2 16 2 0 0 0 0
3 27 1 0 0 0 0
3 29 1 0 0 0 0
4 28 1 0 0 0 0
4 60 1 0 0 0 0
5 28 2 0 0 0 0
6 10 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
7 8 1 0 0 0 0
7 16 1 0 0 0 0
7 48 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 36 1 0 0 0 0
9 11 1 0 0 0 0
9 37 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 12 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 13 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
14 15 1 0 0 0 0
14 46 1 0 0 0 0
14 47 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
16 19 1 0 0 0 0
17 20 1 0 0 0 0
17 50 1 0 0 0 0
18 21 2 0 0 0 0
18 51 1 0 0 0 0
19 23 2 0 0 0 0
19 24 1 0 0 0 0
20 22 2 0 0 0 0
20 52 1 0 0 0 0
21 22 1 0 0 0 0
21 53 1 0 0 0 0
22 28 1 0 0 0 0
23 25 1 0 0 0 0
23 54 1 0 0 0 0
24 26 2 0 0 0 0
24 55 1 0 0 0 0
25 27 2 0 0 0 0
25 56 1 0 0 0 0
26 27 1 0 0 0 0
26 57 1 0 0 0 0
29 30 1 0 0 0 0
29 58 1 0 0 0 0
29 59 1 0 0 0 0
30 31 2 0 0 0 0
30 32 1 0 0 0 0
31 33 1 0 0 0 0
31 61 1 0 0 0 0
32 34 2 0 0 0 0
32 62 1 0 0 0 0
33 35 2 0 0 0 0
33 63 1 0 0 0 0
34 35 1 0 0 0 0
34 64 1 0 0 0 0
35 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[[(3R,4R)-4-hydroxy-3-[(4-phenylmethoxybenzoyl)amino]azepan-1-yl]methyl]benzoic acid
4.2 InChl
InChI=1S/C28H30N2O5/c31-26-7-4-16-30(17-20-8-10-23(11-9-20)28(33)34)18-25(26)29-27(32)22-12-14-24(15-13-22)35-19-21-5-2-1-3-6-21/h1-3,5-6,8-15,25-26,31H,4,7,16-19H2,(H,29,32)(H,33,34)/t25-,26-/m1/s1
4.3 InChlKey
MHFLIOAZJLSYJK-CLJLJLNGSA-N
4.4 Canonical SMILES
C1C[C@H]([C@@H](CN(C1)CC2=CC=C(C=C2)C(=O)O)NC(=O)C3=CC=C(C=C3)OCC4=CC=CC=C4)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
