3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
75 78 0 1 0 0 0 0 0999 V2000
4.1848 2.5466 -0.3199 S 0 0 0 0 0 0 0 0 0 0 0 0
2.2059 -3.5103 -2.3305 F 0 0 0 0 0 0 0 0 0 0 0 0
4.3271 -3.8587 -2.0042 F 0 0 0 0 0 0 0 0 0 0 0 0
2.9452 -3.9603 -0.3357 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.2778 1.0471 0.0473 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4491 1.5063 -1.4972 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9834 2.8746 1.3374 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6277 2.6885 -0.3767 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3448 3.3952 -1.1432 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6775 2.6304 1.3244 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6310 -0.0207 -0.1091 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6867 -0.0711 -0.6594 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6458 0.4459 -1.6540 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0967 -1.0494 0.3673 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8265 -0.7647 -1.4128 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7275 1.4185 -0.9842 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1156 2.1594 0.0658 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4579 -2.2486 -0.3249 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2350 3.1417 0.7791 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8245 0.2531 -1.9456 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5206 2.0617 0.5433 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8418 4.3029 -0.1601 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0386 2.4453 1.4063 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8644 -3.2062 0.6766 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9429 -0.4332 -2.7136 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0444 5.0090 -0.7758 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2552 2.8536 1.0822 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2347 1.3973 2.3057 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5387 -3.0570 1.0838 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6413 -4.2416 1.1961 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3529 2.2137 1.6573 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8632 0.7575 2.8810 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1571 1.1656 2.5567 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0103 -3.9433 2.0105 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0924 -5.1279 2.1229 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7665 -4.9788 2.5300 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8178 0.8640 -0.7286 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7979 0.5050 -1.5951 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5998 -0.8490 -1.8416 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4161 -1.7894 -1.2229 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4083 -1.3278 -0.3731 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2302 -3.2448 -1.4658 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1307 1.0041 -2.4650 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0973 -0.3586 -2.1492 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8812 -1.3764 1.0636 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3589 -0.5481 1.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4428 -1.3883 -2.2292 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3746 -1.4321 -0.7343 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6491 -1.9533 -1.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1827 -2.7952 -0.9387 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7661 3.6019 1.6232 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2918 0.8177 -1.1309 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3393 0.9754 -2.6100 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2842 5.0588 0.4090 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1929 3.9783 -0.9821 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5481 -0.9861 -3.5720 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6563 0.3079 -3.0877 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4879 -1.1346 -2.0736 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3908 0.9160 -2.2674 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5834 4.3666 -1.4784 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7123 5.8923 -1.3315 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7428 5.3440 -0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4443 3.6854 0.4165 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2349 1.0741 2.5806 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0766 -2.2530 0.6881 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6760 -4.3668 0.8882 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7106 -0.0580 3.5819 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0050 0.6581 3.0094 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0427 -3.8266 2.3272 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6973 -5.9339 2.5279 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3391 -5.6688 3.2516 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3927 2.4011 2.0270 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1725 1.2437 -2.0814 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8057 -1.1520 -2.5181 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0758 -2.0145 0.1384 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 2 0 0 0 0
1 9 2 0 0 0 0
1 10 1 0 0 0 0
1 37 1 0 0 0 0
2 42 1 0 0 0 0
3 42 1 0 0 0 0
4 42 1 0 0 0 0
5 12 1 0 0 0 0
5 21 1 0 0 0 0
6 16 1 0 0 0 0
6 59 1 0 0 0 0
7 21 2 0 0 0 0
10 31 1 0 0 0 0
10 72 1 0 0 0 0
11 37 2 0 0 0 0
11 41 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
13 16 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 18 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 20 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
16 17 2 0 0 0 0
17 19 1 0 0 0 0
17 21 1 0 0 0 0
18 24 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 22 1 0 0 0 0
19 23 1 0 0 0 0
19 51 1 0 0 0 0
20 25 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
22 26 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
23 27 2 0 0 0 0
23 28 1 0 0 0 0
24 29 2 0 0 0 0
24 30 1 0 0 0 0
25 56 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
26 60 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
27 31 1 0 0 0 0
27 63 1 0 0 0 0
28 32 2 0 0 0 0
28 64 1 0 0 0 0
29 34 1 0 0 0 0
29 65 1 0 0 0 0
30 35 2 0 0 0 0
30 66 1 0 0 0 0
31 33 2 0 0 0 0
32 33 1 0 0 0 0
32 67 1 0 0 0 0
33 68 1 0 0 0 0
34 36 2 0 0 0 0
34 69 1 0 0 0 0
35 36 1 0 0 0 0
35 70 1 0 0 0 0
36 71 1 0 0 0 0
37 38 1 0 0 0 0
38 39 2 0 0 0 0
38 73 1 0 0 0 0
39 40 1 0 0 0 0
39 74 1 0 0 0 0
40 41 2 0 0 0 0
40 42 1 0 0 0 0
41 75 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[3-[(1R)-1-[(2R)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide
4.2 InChl
InChI=1S/C31H33F3N2O5S/c1-3-16-30(17-15-21-9-6-5-7-10-21)19-26(37)28(29(38)41-30)25(4-2)22-11-8-12-24(18-22)36-42(39,40)27-14-13-23(20-35-27)31(32,33)34/h5-14,18,20,25,36-37H,3-4,15-17,19H2,1-2H3/t25-,30-/m1/s1
4.3 InChlKey
SUJUHGSWHZTSEU-FYBSXPHGSA-N
4.4 Canonical SMILES
CCCC1(CC(=C(C(=O)O1)C(CC)C2=CC(=CC=C2)NS(=O)(=O)C3=NC=C(C=C3)C(F)(F)F)O)CCC4=CC=CC=C4
4.5 lsomeric SMILES
CCC[C@]1(CC(=C(C(=O)O1)[C@H](CC)C2=CC(=CC=C2)NS(=O)(=O)C3=NC=C(C=C3)C(F)(F)F)O)CCC4=CC=CC=C4
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
