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
4.1849 2.5466 -0.3196 S 0 0 0 0 0 0 0 0 0 0 0 0
2.2059 -3.5102 -2.3307 F 0 0 0 0 0 0 0 0 0 0 0 0
4.3271 -3.8587 -2.0043 F 0 0 0 0 0 0 0 0 0 0 0 0
2.9451 -3.9603 -0.3360 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.2777 1.0472 0.0473 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4490 1.5063 -1.4972 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9833 2.8747 1.3373 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6279 2.6884 -0.3764 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3449 3.3951 -1.1430 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6775 2.6302 1.3246 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6309 -0.0208 -0.1090 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6866 -0.0711 -0.6594 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6457 0.4460 -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 -0.7646 -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
-2.4578 -2.2486 -0.3249 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2349 3.1417 0.7791 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8245 0.2531 -1.9458 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5206 2.0618 0.5433 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8417 4.3029 -0.1602 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0387 2.4453 1.4063 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8645 -3.2061 0.6766 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9428 -0.4331 -2.7137 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0444 5.0089 -0.7758 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2552 2.8534 1.0822 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2348 1.3972 2.3057 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5388 -3.0569 1.0839 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6414 -4.2415 1.1962 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3529 2.2136 1.6574 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8631 0.7573 2.8809 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1570 1.1655 2.5567 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0102 -3.9433 2.0107 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0926 -5.1278 2.1229 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7668 -4.9787 2.5302 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8179 0.8640 -0.7285 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7981 0.5050 -1.5951 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5998 -0.8490 -1.8417 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4161 -1.7894 -1.2230 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4083 -1.3279 -0.3731 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2301 -3.2448 -1.4660 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1306 1.0042 -2.4651 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0972 -0.3585 -2.1492 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8813 -1.3763 1.0636 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3590 -0.5481 1.0046 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4427 -1.3883 -2.2293 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.3746 -1.4320 -0.7343 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.6490 -1.9532 -0.9999 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1826 -2.7951 -0.9388 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7660 3.6020 1.6231 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2918 0.8177 -1.1310 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.3393 0.9754 -2.6101 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.1928 3.9783 -0.9822 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2841 5.0588 0.4089 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4879 -1.1345 -2.0737 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6562 0.3081 -3.0878 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5481 -0.9860 -3.5721 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3907 0.9159 -2.2674 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7428 5.3439 -0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7123 5.8922 -1.3316 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5833 4.3665 -1.4785 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4444 3.6853 0.4166 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2350 1.0741 2.5806 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0765 -2.2529 0.6883 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6760 -4.3667 0.8882 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7104 -0.0582 3.5818 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0048 0.6579 3.0095 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0425 -3.8266 2.3276 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6976 -5.9337 2.5279 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3396 -5.6687 3.2519 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3926 2.4010 2.0272 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1727 1.2438 -2.0814 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8057 -1.1518 -2.5182 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0757 -2.0146 0.1383 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
M ISO 4 47 2 48 2 52 2 53 2
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-(1,1,2,2-tetradeuteriopropyl)-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/i3D2,16D2
4.3 InChlKey
SUJUHGSWHZTSEU-YBLLDNOUSA-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
[2H]C([2H])(C)C([2H])([2H])[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
