3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 59 0 1 0 0 0 0 0999 V2000
7.7891 1.3162 0.9398 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.1286 4.4792 -1.7469 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0002 1.7777 -2.2250 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7283 0.0840 3.2793 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9818 2.1523 1.7999 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2820 -0.1782 -1.3388 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9366 2.0318 0.5744 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1822 -0.5730 0.9215 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4940 0.4604 -1.3751 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1911 3.6116 -0.6349 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6522 2.2101 -1.0338 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8232 3.3584 -0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1551 1.3530 0.1242 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2468 0.1416 1.9664 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9877 1.5336 1.4487 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5888 -0.8986 1.0539 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7546 -2.3466 1.5565 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4988 -3.3755 0.4795 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3817 -0.2270 -0.3015 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8122 0.1082 -0.2683 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5527 -3.8082 -0.3082 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2154 -3.8650 0.3010 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6210 0.1140 0.8136 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9095 0.4994 0.3487 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8023 0.7108 -1.0275 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3167 -4.7577 -1.3024 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0205 -4.8145 -0.6933 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0302 -5.2607 -1.4950 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1604 0.6894 0.9685 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8879 1.1043 -1.8179 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2553 1.0825 0.1905 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1190 1.2863 -1.1812 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8674 4.0339 0.1184 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7307 2.1394 -1.1959 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5654 4.0981 0.7483 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0164 3.3480 -0.7581 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9467 0.3218 -0.1680 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8623 1.3685 0.9604 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3179 -0.0623 2.0503 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0567 -0.8238 0.0660 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7767 -2.4892 1.9323 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0964 -2.5396 2.4143 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0170 4.5141 -2.1404 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0422 1.7489 -2.0638 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3779 -0.6022 1.7662 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2565 0.6837 3.8337 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5573 -3.4200 -0.1677 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6094 -3.5249 0.9204 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3733 -0.1210 1.8392 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1191 0.5324 -2.3116 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1345 -5.1045 -1.9273 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0223 -5.2061 -0.8435 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8463 -5.9996 -2.2694 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2655 0.5302 2.0385 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7825 1.2632 -2.8858 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9742 1.5920 -1.7803 H 0 0 0 0 0 0 0 0 0 0 0 0
1 31 1 0 0 0 0
2 10 1 0 0 0 0
2 43 1 0 0 0 0
3 11 1 0 0 0 0
3 44 1 0 0 0 0
4 14 1 0 0 0 0
4 46 1 0 0 0 0
5 15 2 0 0 0 0
6 19 2 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
7 15 1 0 0 0 0
8 16 1 0 0 0 0
8 19 1 0 0 0 0
8 45 1 0 0 0 0
9 20 1 0 0 0 0
9 25 1 0 0 0 0
9 50 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 33 1 0 0 0 0
11 13 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 39 1 0 0 0 0
16 17 1 0 0 0 0
16 40 1 0 0 0 0
17 18 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 21 2 0 0 0 0
18 22 1 0 0 0 0
19 20 1 0 0 0 0
20 23 2 0 0 0 0
21 26 1 0 0 0 0
21 47 1 0 0 0 0
22 27 2 0 0 0 0
22 48 1 0 0 0 0
23 24 1 0 0 0 0
23 49 1 0 0 0 0
24 25 2 0 0 0 0
24 29 1 0 0 0 0
25 30 1 0 0 0 0
26 28 2 0 0 0 0
26 51 1 0 0 0 0
27 28 1 0 0 0 0
27 52 1 0 0 0 0
28 53 1 0 0 0 0
29 31 2 0 0 0 0
29 54 1 0 0 0 0
30 32 2 0 0 0 0
30 55 1 0 0 0 0
31 32 1 0 0 0 0
32 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-chloro-N-[(2S,3R)-4-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-1H-indole-2-carboxamide
4.2 InChl
InChI=1S/C23H24ClN3O5/c24-15-6-7-16-14(9-15)10-18(25-16)22(31)26-17(8-13-4-2-1-3-5-13)21(30)23(32)27-11-19(28)20(29)12-27/h1-7,9-10,17,19-21,25,28-30H,8,11-12H2,(H,26,31)/t17-,19-,20+,21+/m0/s1
4.3 InChlKey
GVDRRZOORHCTAN-MJUUVYJYSA-N
4.4 Canonical SMILES
C1C(C(CN1C(=O)C(C(CC2=CC=CC=C2)NC(=O)C3=CC4=C(N3)C=CC(=C4)Cl)O)O)O
4.5 lsomeric SMILES
C1[C@H]([C@H](CN1C(=O)[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)C3=CC4=C(N3)C=CC(=C4)Cl)O)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
