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
4.5297 -4.5368 -0.7288 F 0 0 0 0 0 0 0 0 0 0 0 0
4.7904 1.1899 0.2942 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9398 4.3101 -0.4079 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8654 0.5709 0.9059 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4785 0.2989 2.0482 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4703 1.8356 -2.6892 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7289 0.3950 0.8235 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5054 0.9652 -0.1874 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9161 2.2244 -0.2074 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5279 1.6155 -0.3575 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0540 0.9922 0.9518 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4511 1.0524 1.0544 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4065 2.8067 -1.5249 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4692 -0.9008 0.4602 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4880 2.4731 1.4657 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4797 0.1631 0.8345 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8975 -1.0725 0.4584 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8454 3.2617 -1.3682 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7137 2.1024 -0.9194 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5248 -1.8451 0.1515 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1379 1.2593 0.1927 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2026 3.3829 0.4399 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1156 2.6832 2.8631 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5408 -2.3135 0.1232 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8740 0.4799 0.9738 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9921 -1.9654 -1.1573 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0724 -2.6343 1.1629 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8931 -2.5815 -1.1997 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8130 -3.2499 1.1207 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0070 -2.8748 -1.4547 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0875 -3.5438 0.8655 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5177 -3.7856 -1.5249 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4375 -4.4539 0.7953 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5547 -3.6640 -0.4433 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8629 1.3272 -0.3769 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7898 -4.7218 -0.5276 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3174 1.7553 -1.6243 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7469 1.2523 0.6995 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6561 2.1081 -1.7951 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0855 1.6053 0.5284 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5401 2.0332 -0.7187 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8758 3.0060 0.5615 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8193 2.3836 -0.6901 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5489 0.8477 -1.1389 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7349 0.1965 1.2725 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0574 1.7028 1.7823 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7685 3.6502 -1.8128 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3537 2.0524 -2.3196 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5172 2.8947 1.5360 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2130 3.6602 -2.3202 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8835 1.4244 -1.7642 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6852 2.4775 -0.5765 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2855 3.2366 0.4439 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8324 3.1995 -0.5745 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0203 4.4366 0.6794 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1851 2.4547 2.8723 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9993 3.7256 3.1795 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6251 2.0476 3.6084 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8687 4.5957 -0.3731 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5728 -1.3612 -1.9583 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7190 -2.5524 2.1881 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6888 -1.8619 -1.9891 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5452 -3.0565 2.1568 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9243 1.0581 -1.0185 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3705 -2.9691 -2.4736 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5143 -4.1582 1.6527 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7922 -3.9940 -2.5549 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6495 -5.1830 1.5719 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2761 -5.6593 -0.7809 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4790 0.9406 1.6979 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0244 2.4434 -2.7610 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7748 1.5492 1.3661 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5823 2.3085 -0.8514 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9643 2.1508 -3.4654 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 37 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 1 0 0 0 0
35 38 2 0 0 0 0
36 69 1 0 0 0 0
37 39 2 0 0 0 0
38 40 1 0 0 0 0
38 70 1 0 0 0 0
39 41 1 0 0 0 0
39 71 1 0 0 0 0
40 41 2 0 0 0 0
40 72 1 0 0 0 0
41 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-(2-hydroxyphenyl)-4-phenyl-2-propan-2-ylpyrrole-3-carboxamide
4.2 InChl
InChI=1S/C33H33FN2O5/c1-20(2)31-30(33(40)35-26-10-6-7-11-27(26)38)29(21-8-4-3-5-9-21)32(22-12-14-23(34)15-13-22)36(31)17-16-25-18-24(37)19-28(39)41-25/h3-15,20,24-25,37-38H,16-19H2,1-2H3,(H,35,40)/t24-,25-/m1/s1
4.3 InChlKey
MNECBMZJZFGTIK-JWQCQUIFSA-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=CC=C5O
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=CC=C5O
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
