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
4.7687 -4.4227 -0.6982 F 0 0 0 0 0 0 0 0 0 0 0 0
4.8594 1.3166 0.2622 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9233 4.4604 -0.4690 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9482 0.7634 0.8898 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3892 0.2104 1.9892 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7896 2.1190 -1.0357 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8196 0.4126 0.7822 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4243 0.8514 -0.2536 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9586 2.3204 -0.2546 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5889 1.6708 -0.4041 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1266 1.0485 0.9098 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3796 1.0388 1.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4385 2.9021 -1.5762 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5984 -0.8939 0.4320 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4587 2.4622 1.3962 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3815 0.1183 0.7860 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7628 -1.1044 0.4260 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8632 3.3994 -1.4181 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7618 2.2701 -0.9528 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6818 -1.8112 0.1384 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0986 2.6695 2.7884 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1939 3.3401 0.3573 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2049 1.4231 0.1659 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3691 -2.3666 0.1016 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7849 0.3968 0.9156 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2480 -2.5722 1.1611 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1585 -1.9324 -1.1669 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6178 -3.3000 1.1081 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7074 -2.6590 -1.2197 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2909 -3.4544 0.8786 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2014 -2.8144 -1.4495 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2050 -4.5255 0.7930 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2947 -3.8844 -1.5346 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7676 -3.5754 -0.4267 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7906 1.1727 -0.4530 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5434 -4.8176 -0.5284 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6969 1.0505 0.6003 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2283 1.6123 -1.7023 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0408 1.3678 0.4044 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5724 1.9296 -1.8983 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4786 1.8073 -0.8450 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8925 3.1089 0.5055 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8604 2.4148 -0.7482 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6353 0.8954 -1.1769 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1059 1.7679 1.7325 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8284 0.2761 1.2424 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7782 3.7240 -1.8761 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4108 2.1380 -2.3628 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5338 2.9129 1.4663 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2239 3.7979 -2.3728 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7206 2.6763 -0.6098 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9547 1.5881 -1.7893 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5939 2.0562 3.5428 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0135 3.7181 3.0939 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1612 2.4109 2.7954 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0424 4.4012 0.5859 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8141 3.1561 -0.6535 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2723 3.1636 0.3585 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8435 4.7726 -0.4331 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8877 -2.4890 2.1837 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7253 -1.3497 -1.9765 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3602 -3.0880 2.1431 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.5207 -1.9422 -2.0161 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.8373 0.9637 -1.0781 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7319 -4.0470 1.6746 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5723 -2.9096 -2.4657 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3986 -5.2523 1.5764 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.5582 -4.1119 -2.5634 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.0005 -5.7718 -0.7736 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.4388 0.7184 1.5953 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5323 1.7124 -2.5312 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7432 1.2715 1.2280 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9008 2.2714 -2.8762 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9148 2.4048 -1.9570 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 23 1 0 0 0 0
3 18 1 0 0 0 0
3 59 1 0 0 0 0
4 23 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 21 1 0 0 0 0
15 22 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 23 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
21 53 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
22 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
M ISO 5 62 2 63 2 67 2 68 2 69 2
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-(2,3,4,5,6-pentadeuteriophenyl)-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/i3D,4D,5D,6D,7D
4.3 InChlKey
KDJMDZSAAFACAM-GVULGNFTSA-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
[2H]C1=C(C(=C(C(=C1[2H])[2H])C2=C(N(C(=C2C(=O)NC3=CC=C(C=C3)O)C(C)C)CC[C@@H]4C[C@H](CC(=O)O4)O)C5=CC=C(C=C5)F)[2H])[2H]
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
