3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
82 85 0 1 0 0 0 0 0999 V2000
3.5072 5.0912 1.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
4.1765 -1.5079 -3.1330 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9957 0.3713 -0.5289 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7741 -0.6827 -1.9065 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0831 -2.9260 1.2803 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5025 -1.2233 1.9221 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2839 -0.2863 -0.3673 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9703 -1.1717 0.3802 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8126 -1.0683 -0.6205 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7083 -0.7805 -0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1156 1.0049 -0.1397 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6927 -2.5153 -0.9022 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3330 -0.9434 -1.7357 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9290 -0.2643 -0.5528 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4880 1.0473 -0.2485 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8185 -1.3373 -1.7601 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7302 -0.2771 -1.1213 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8257 2.0667 0.1566 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4049 -3.3939 0.1505 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1967 -2.8969 -2.3123 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2617 2.2455 -0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2159 -0.6736 -1.1058 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2749 -0.7209 -0.7605 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4865 -1.9888 -0.3692 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3796 2.8170 -0.8806 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1777 2.3379 1.4788 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7372 2.5863 1.1955 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5371 3.0672 -1.1636 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2854 3.8385 -0.5958 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0836 3.3597 1.7637 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4885 3.7488 1.3689 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2883 4.2297 -0.9904 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0460 -1.9826 1.0769 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6374 4.1100 0.7264 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2990 -1.6512 0.4863 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7640 4.5705 0.2759 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1074 -1.7222 -0.6482 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7989 -2.0522 1.7251 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5780 -3.0133 2.6161 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4158 -2.1942 -0.5440 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1072 -2.5242 1.8295 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9159 -2.5951 0.6949 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5250 -4.0993 2.6751 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2685 -0.0643 0.2598 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7092 -1.7166 0.2231 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3518 -2.8363 -0.8783 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2072 -0.0084 -2.2988 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7627 -1.6828 -2.3113 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9280 -2.3036 -1.2593 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6400 0.6671 -1.6748 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4155 -0.0515 -0.0968 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1171 -4.4433 0.0211 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1284 -3.0927 1.1667 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4929 -3.3475 0.0603 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7236 -2.2728 -3.0783 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9539 -3.9424 -2.5321 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2807 -2.7864 -2.4065 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5614 -0.7803 -2.1410 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5647 -2.1935 -0.3535 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0314 -2.8348 -0.8951 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1158 2.6175 -1.9165 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7549 1.7618 2.2985 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6327 -2.2297 -3.4921 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5320 1.9562 2.0578 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1741 2.8158 -2.1574 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4561 -1.1500 1.2589 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9286 0.1003 -0.5708 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7171 4.4226 -1.4031 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3580 3.5712 2.7929 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8590 4.0140 2.3547 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5029 4.8695 -1.8413 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3489 5.4756 0.4108 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7919 -1.4309 -1.6398 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1795 -2.0021 2.6169 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3978 -3.2545 3.3020 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1348 -2.0527 2.9017 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0464 -2.2501 -1.4267 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4967 -2.8365 2.7941 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9346 -2.9627 0.7763 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7068 -3.8799 1.9809 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9479 -5.0632 2.3735 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1158 -4.1931 3.6848 H 0 0 0 0 0 0 0 0 0 0 0 0
1 34 1 0 0 0 0
2 16 1 0 0 0 0
2 63 1 0 0 0 0
3 22 1 0 0 0 0
3 67 1 0 0 0 0
4 23 2 0 0 0 0
5 33 1 0 0 0 0
5 39 1 0 0 0 0
6 33 2 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
8 23 1 0 0 0 0
8 35 1 0 0 0 0
8 66 1 0 0 0 0
9 12 1 0 0 0 0
9 14 2 0 0 0 0
10 13 1 0 0 0 0
10 44 1 0 0 0 0
10 45 1 0 0 0 0
11 15 2 0 0 0 0
11 18 1 0 0 0 0
12 19 1 0 0 0 0
12 20 1 0 0 0 0
12 46 1 0 0 0 0
13 16 1 0 0 0 0
13 47 1 0 0 0 0
13 48 1 0 0 0 0
14 15 1 0 0 0 0
14 23 1 0 0 0 0
15 21 1 0 0 0 0
16 17 1 0 0 0 0
16 49 1 0 0 0 0
17 22 1 0 0 0 0
17 50 1 0 0 0 0
17 51 1 0 0 0 0
18 25 2 0 0 0 0
18 26 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
20 55 1 0 0 0 0
20 56 1 0 0 0 0
20 57 1 0 0 0 0
21 27 2 0 0 0 0
21 28 1 0 0 0 0
22 24 1 0 0 0 0
22 58 1 0 0 0 0
24 33 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
25 29 1 0 0 0 0
25 61 1 0 0 0 0
26 30 2 0 0 0 0
26 62 1 0 0 0 0
27 31 1 0 0 0 0
27 64 1 0 0 0 0
28 32 2 0 0 0 0
28 65 1 0 0 0 0
29 34 2 0 0 0 0
29 68 1 0 0 0 0
30 34 1 0 0 0 0
30 69 1 0 0 0 0
31 36 2 0 0 0 0
31 70 1 0 0 0 0
32 36 1 0 0 0 0
32 71 1 0 0 0 0
35 37 2 0 0 0 0
35 38 1 0 0 0 0
36 72 1 0 0 0 0
37 40 1 0 0 0 0
37 73 1 0 0 0 0
38 41 2 0 0 0 0
38 74 1 0 0 0 0
39 43 1 0 0 0 0
39 75 1 0 0 0 0
39 76 1 0 0 0 0
40 42 2 0 0 0 0
40 77 1 0 0 0 0
41 42 1 0 0 0 0
41 78 1 0 0 0 0
42 79 1 0 0 0 0
43 80 1 0 0 0 0
43 81 1 0 0 0 0
43 82 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate
4.2 InChl
InChI=1S/C35H39FN2O5/c1-4-43-30(41)22-29(40)21-28(39)19-20-38-33(23(2)3)32(35(42)37-27-13-9-6-10-14-27)31(24-11-7-5-8-12-24)34(38)25-15-17-26(36)18-16-25/h5-18,23,28-29,39-40H,4,19-22H2,1-3H3,(H,37,42)/t28-,29-/m1/s1
4.3 InChlKey
CXXBPVDOSCOVJU-FQLXRVMXSA-N
4.4 Canonical SMILES
CCOC(=O)CC(CC(CCN1C(=C(C(=C1C(C)C)C(=O)NC2=CC=CC=C2)C3=CC=CC=C3)C4=CC=C(C=C4)F)O)O
4.5 lsomeric SMILES
CCOC(=O)C[C@@H](C[C@@H](CCN1C(=C(C(=C1C(C)C)C(=O)NC2=CC=CC=C2)C3=CC=CC=C3)C4=CC=C(C=C4)F)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
