3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
74 78 0 1 0 0 0 0 0999 V2000
4.7646 -4.4273 -0.6984 F 0 0 0 0 0 0 0 0 0 0 0 0
4.8606 1.3154 0.2620 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9257 4.4586 -0.4696 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9491 0.7614 0.8897 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3885 0.2129 1.9894 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7902 2.1136 -1.0368 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8204 0.4131 0.7822 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4234 0.8536 -0.2535 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9601 2.3195 -0.2549 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5902 1.6704 -0.4043 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1277 1.0485 0.9097 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3786 1.0398 1.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4402 2.9008 -1.5766 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5986 -0.8934 0.4323 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4570 2.4633 1.3960 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3809 0.1197 0.7861 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7627 -1.1032 0.4263 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8652 3.3975 -1.4186 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7634 2.2679 -0.9531 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6816 -1.8112 0.1387 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2061 1.4213 0.1657 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0968 2.6711 2.7882 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1919 3.3414 0.3570 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3695 -2.3653 0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7842 0.3989 0.9158 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1583 -1.9327 -1.1666 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2463 -2.5735 1.1613 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7080 -2.6576 -1.2192 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6202 -3.2979 1.1088 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1996 -2.8165 -1.4494 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2877 -3.4575 0.8785 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2972 -3.8821 -1.5338 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2093 -4.5225 0.7941 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7642 -3.5790 -0.4269 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7895 1.1754 -0.4530 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5478 -4.8146 -0.5273 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6955 1.0536 0.6007 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2279 1.6128 -1.7029 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0398 1.3692 0.4044 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5724 1.9284 -1.8991 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4784 1.8064 -0.8454 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8944 3.1081 0.5051 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8619 2.4147 -0.7485 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6362 0.8949 -1.1770 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8290 0.2758 1.2423 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1073 1.7680 1.7323 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7803 3.7229 -1.8766 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4122 2.1366 -2.3632 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5357 2.9136 1.4660 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2260 3.7957 -2.3733 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9559 1.5856 -1.7896 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7223 2.6738 -0.6102 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1595 2.4129 2.7952 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0113 3.7197 3.0935 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5923 2.0577 3.5427 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2704 3.1653 0.3582 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8123 3.1571 -0.6538 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0400 4.4025 0.5854 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8461 4.7703 -0.4338 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7261 -1.3492 -1.9761 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8860 -2.4903 2.1839 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5201 -1.9414 -2.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3627 -3.0858 2.1439 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8364 0.9651 -1.0782 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5704 -2.9119 -2.4656 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7278 -4.0511 1.6743 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5609 -4.1096 -2.5625 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4045 -5.2486 1.5778 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0065 -5.7680 -0.7723 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4371 0.7231 1.5961 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5321 1.7119 -2.5321 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7420 1.2728 1.2282 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9015 2.2679 -2.8775 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9161 2.3978 -1.9585 H 0 0 0 0 0 0 0 0 0 0 0 0
1 34 1 0 0 0 0
2 9 1 0 0 0 0
2 21 1 0 0 0 0
3 18 1 0 0 0 0
3 59 1 0 0 0 0
4 21 2 0 0 0 0
5 25 2 0 0 0 0
6 41 1 0 0 0 0
6 74 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 14 1 0 0 0 0
8 25 1 0 0 0 0
8 35 1 0 0 0 0
8 64 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 42 1 0 0 0 0
10 11 1 0 0 0 0
10 43 1 0 0 0 0
10 44 1 0 0 0 0
11 45 1 0 0 0 0
11 46 1 0 0 0 0
12 15 1 0 0 0 0
12 16 2 0 0 0 0
13 18 1 0 0 0 0
13 47 1 0 0 0 0
13 48 1 0 0 0 0
14 17 2 0 0 0 0
14 20 1 0 0 0 0
15 22 1 0 0 0 0
15 23 1 0 0 0 0
15 49 1 0 0 0 0
16 17 1 0 0 0 0
16 25 1 0 0 0 0
17 24 1 0 0 0 0
18 19 1 0 0 0 0
18 50 1 0 0 0 0
19 21 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
20 26 2 0 0 0 0
20 27 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
24 28 2 0 0 0 0
24 29 1 0 0 0 0
26 30 1 0 0 0 0
26 60 1 0 0 0 0
27 31 2 0 0 0 0
27 61 1 0 0 0 0
28 32 1 0 0 0 0
28 62 1 0 0 0 0
29 33 2 0 0 0 0
29 63 1 0 0 0 0
30 34 2 0 0 0 0
30 65 1 0 0 0 0
31 34 1 0 0 0 0
31 66 1 0 0 0 0
32 36 2 0 0 0 0
32 67 1 0 0 0 0
33 36 1 0 0 0 0
33 68 1 0 0 0 0
35 37 2 0 0 0 0
35 38 1 0 0 0 0
36 69 1 0 0 0 0
37 39 1 0 0 0 0
37 70 1 0 0 0 0
38 40 2 0 0 0 0
38 71 1 0 0 0 0
39 41 2 0 0 0 0
39 72 1 0 0 0 0
40 41 1 0 0 0 0
40 73 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-(4-fluorophenyl)-1-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-N-(4-hydroxyphenyl)-4-phenyl-2-propan-2-ylpyrrole-3-carboxamide
4.2 InChl
InChI=1S/C33H33FN2O5/c1-20(2)31-30(33(40)35-24-12-14-25(37)15-13-24)29(21-6-4-3-5-7-21)32(22-8-10-23(34)11-9-22)36(31)17-16-27-18-26(38)19-28(39)41-27/h3-15,20,26-27,37-38H,16-19H2,1-2H3,(H,35,40)/t26-,27-/m1/s1
4.3 InChlKey
KDJMDZSAAFACAM-KAYWLYCHSA-N
4.4 Canonical SMILES
CC(C)C1=C(C(=C(N1CCC2CC(CC(=O)O2)O)C3=CC=C(C=C3)F)C4=CC=CC=C4)C(=O)NC5=CC=C(C=C5)O
4.5 lsomeric SMILES
CC(C)C1=C(C(=C(N1CC[C@@H]2C[C@H](CC(=O)O2)O)C3=CC=C(C=C3)F)C4=CC=CC=C4)C(=O)NC5=CC=C(C=C5)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
