3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 40 0 1 0 0 0 0 0999 V2000
-2.2589 -0.6661 -0.0838 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4443 -2.6589 -0.8840 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8202 2.3845 0.9893 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4709 1.6880 -1.0743 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0880 -1.1421 0.2303 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1494 -1.8856 0.1704 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3464 -0.9627 0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2342 -2.8590 1.3443 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1444 -0.9849 -1.0378 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6164 -0.1159 1.1539 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2473 -0.1338 -1.1095 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7192 0.7352 1.0820 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5346 0.7262 -0.0498 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2779 -1.5922 -0.3017 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5574 -1.0021 -0.5858 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5097 0.1122 -0.2653 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2150 0.0918 0.9328 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6782 1.1553 -1.1691 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6845 1.6135 -0.1244 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1002 1.1278 1.2310 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5634 2.1913 -0.8708 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2744 2.1774 0.3293 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1130 -2.4951 -0.7423 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1786 -2.3454 2.3106 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4058 -3.5758 1.3151 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1707 -3.4269 1.3181 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1023 -0.2488 0.7141 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9313 -1.6493 -1.8700 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9894 -0.0929 2.0403 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8701 -0.1559 -2.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9058 1.3893 1.9292 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9006 -1.9380 -0.1273 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5059 -1.1567 -1.6709 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0853 -0.7198 1.6435 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1279 1.1773 -2.1057 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6534 1.1175 2.1656 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6987 3.0092 -1.5726 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9633 2.9842 0.5616 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5980 2.9793 0.9287 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 15 1 0 0 0 0
2 14 2 0 0 0 0
3 19 1 0 0 0 0
3 39 1 0 0 0 0
4 19 2 0 0 0 0
5 6 1 0 0 0 0
5 14 1 0 0 0 0
5 27 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 23 1 0 0 0 0
7 9 2 0 0 0 0
7 10 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 11 1 0 0 0 0
9 28 1 0 0 0 0
10 12 2 0 0 0 0
10 29 1 0 0 0 0
11 13 2 0 0 0 0
11 30 1 0 0 0 0
12 13 1 0 0 0 0
12 31 1 0 0 0 0
13 19 1 0 0 0 0
15 16 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 20 1 0 0 0 0
17 34 1 0 0 0 0
18 21 2 0 0 0 0
18 35 1 0 0 0 0
20 22 2 0 0 0 0
20 36 1 0 0 0 0
21 22 1 0 0 0 0
21 37 1 0 0 0 0
22 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(1R)-1-(phenylmethoxycarbonylamino)ethyl]benzoic acid
4.2 InChl
InChI=1S/C17H17NO4/c1-12(14-7-9-15(10-8-14)16(19)20)18-17(21)22-11-13-5-3-2-4-6-13/h2-10,12H,11H2,1H3,(H,18,21)(H,19,20)/t12-/m1/s1
4.3 InChlKey
XZHNWUGYLBANCU-GFCCVEGCSA-N
4.4 Canonical SMILES
CC(C1=CC=C(C=C1)C(=O)O)NC(=O)OCC2=CC=CC=C2
4.5 lsomeric SMILES
C[C@H](C1=CC=C(C=C1)C(=O)O)NC(=O)OCC2=CC=CC=C2
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
