3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 62 0 1 0 0 0 0 0999 V2000
-3.0000 1.7692 -0.1538 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0966 -1.2475 3.0987 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6492 0.4121 3.2740 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6571 3.0413 -1.5057 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9181 -1.4878 -1.8506 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7242 -0.2979 -0.7877 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0859 -4.0920 -0.4355 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7480 1.3607 -0.1999 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4569 1.1016 0.5738 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6248 -0.0671 1.1375 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8372 0.3582 0.8750 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6272 1.5669 -0.6236 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8859 0.7516 0.2311 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7074 -0.8333 0.5238 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8663 -0.2467 2.6058 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7934 2.1331 -0.6887 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1513 -0.2583 -0.6988 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9422 1.4450 0.8507 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3677 -1.6457 -0.5556 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8422 -1.1111 1.2822 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4721 -0.5423 -0.9791 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1371 2.5158 -0.6000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2710 1.1378 0.5487 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5035 0.1371 -0.3723 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1674 -2.7420 -0.8782 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6418 -2.2075 0.9594 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3044 -3.0230 -0.1208 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9326 3.9833 -0.2265 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3662 1.9480 0.1065 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2632 2.3514 -2.1139 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3457 -1.3269 -1.7246 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6835 -4.8841 -1.5519 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4569 1.9267 1.3016 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8995 -1.0088 0.6498 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2584 0.8802 1.7449 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8112 2.6150 -0.8814 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7807 0.9619 -1.5237 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3584 -0.8090 -1.1931 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7362 2.2301 1.5740 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4939 -1.4369 -1.1668 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1175 -0.4842 2.1258 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0864 1.6703 1.0250 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2401 -1.3809 4.0598 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8494 -3.3317 -1.7313 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5268 -2.4207 1.5527 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2305 4.5233 -0.8664 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8795 4.5316 -0.2990 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5684 4.0779 0.8032 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2549 2.0173 1.1947 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4890 0.8835 -0.1244 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2825 2.4730 -0.1825 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5636 2.9545 -2.6979 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2623 2.6551 -2.4490 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1144 1.3060 -2.4086 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7783 -2.2783 -1.3945 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7587 -1.0751 -2.7082 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7109 -5.3573 -1.3798 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4170 -5.6902 -1.6575 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7057 -4.3077 -2.4829 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 22 1 0 0 0 0
2 15 1 0 0 0 0
2 43 1 0 0 0 0
3 15 2 0 0 0 0
4 16 2 0 0 0 0
5 21 1 0 0 0 0
5 31 1 0 0 0 0
6 24 1 0 0 0 0
6 31 1 0 0 0 0
7 27 1 0 0 0 0
7 32 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 16 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
9 33 1 0 0 0 0
10 11 1 0 0 0 0
10 15 1 0 0 0 0
10 34 1 0 0 0 0
11 14 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
13 17 2 0 0 0 0
13 18 1 0 0 0 0
14 19 2 0 0 0 0
14 20 1 0 0 0 0
17 21 1 0 0 0 0
17 38 1 0 0 0 0
18 23 2 0 0 0 0
18 39 1 0 0 0 0
19 25 1 0 0 0 0
19 40 1 0 0 0 0
20 26 2 0 0 0 0
20 41 1 0 0 0 0
21 24 2 0 0 0 0
22 28 1 0 0 0 0
22 29 1 0 0 0 0
22 30 1 0 0 0 0
23 24 1 0 0 0 0
23 42 1 0 0 0 0
25 27 2 0 0 0 0
25 44 1 0 0 0 0
26 27 1 0 0 0 0
26 45 1 0 0 0 0
28 46 1 0 0 0 0
28 47 1 0 0 0 0
28 48 1 0 0 0 0
29 49 1 0 0 0 0
29 50 1 0 0 0 0
29 51 1 0 0 0 0
30 52 1 0 0 0 0
30 53 1 0 0 0 0
30 54 1 0 0 0 0
31 55 1 0 0 0 0
31 56 1 0 0 0 0
32 57 1 0 0 0 0
32 58 1 0 0 0 0
32 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
4.2 InChl
InChI=1S/C24H27NO7/c1-24(2,3)32-23(28)25-12-17(15-7-10-18-19(11-15)31-13-30-18)20(22(26)27)21(25)14-5-8-16(29-4)9-6-14/h5-11,17,20-21H,12-13H2,1-4H3,(H,26,27)/t17-,20-,21+/m1/s1
4.3 InChlKey
WTLIRKDJWDADOA-UIFIKXQLSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CC(C(C1C2=CC=C(C=C2)OC)C(=O)O)C3=CC4=C(C=C3)OCO4
4.5 lsomeric SMILES
CC(C)(C)OC(=O)N1C[C@@H]([C@H]([C@@H]1C2=CC=C(C=C2)OC)C(=O)O)C3=CC4=C(C=C3)OCO4
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
