3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 71 0 1 0 0 0 0 0999 V2000
4.3132 -0.2274 -0.3453 S 0 0 0 0 0 0 0 0 0 0 0 0
-6.4225 -0.2167 0.3737 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.1312 -4.6563 1.8741 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.0682 -2.4919 1.6762 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.7788 -3.7085 0.0274 F 0 0 0 0 0 0 0 0 0 0 0 0
5.3292 0.2247 -1.2779 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6524 -1.2283 0.6494 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9555 -2.7946 -0.4008 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9874 -1.4745 -0.2169 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7718 0.2712 0.1228 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9171 -0.7369 -1.2201 N 0 0 1 0 0 0 0 0 0 0 0 0
3.7254 1.1991 0.5243 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3208 0.2163 -2.1900 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8862 -2.1338 -1.7230 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6655 1.0801 1.4232 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3195 2.4423 0.3071 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9121 0.5930 -1.8255 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2390 -3.0761 -0.7473 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1999 2.2044 2.1053 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8537 3.5665 0.9889 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7939 3.4476 1.8882 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6487 1.8382 -1.2547 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1316 -0.3027 -2.0582 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0037 -0.2346 1.6797 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4552 2.6092 -0.6494 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7025 1.2922 -1.1495 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6772 -4.2080 -0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6586 2.1877 -0.9167 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4388 0.0470 -1.7200 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2968 4.6503 2.6161 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0587 1.6548 -0.7984 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5700 -3.7574 0.4773 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5933 -4.6507 0.6952 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9718 0.6678 -0.4273 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2790 1.0185 -0.0898 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4526 2.9925 -0.8319 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8022 -3.6551 0.9935 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6731 2.3562 -0.1235 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7597 3.3431 -0.4944 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2399 -0.3491 2.1380 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3433 -0.1797 -3.2130 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9326 1.1243 -2.2515 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9102 -2.4649 -1.9348 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3470 -2.2174 -2.6731 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3733 2.1183 2.8067 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3124 4.5389 0.8253 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4470 2.5530 -1.0802 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0537 -1.2670 -2.5222 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4029 -0.5509 0.8286 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7066 -1.0137 1.9780 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3023 -0.1528 2.5199 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3355 2.0321 -0.3495 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1472 2.4448 -1.6864 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8045 3.6508 -0.6348 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6553 -4.6587 -0.1882 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8109 3.1568 -0.4496 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2224 -0.6694 -1.9509 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2271 4.5653 2.8355 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4287 5.5578 2.0170 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8399 4.7700 3.5588 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5645 -5.5133 1.3454 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6762 -0.3752 -0.3546 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7862 3.7919 -1.1439 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6846 2.6521 0.1399 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0686 4.3840 -0.5258 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4837 0.6124 2.5938 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2127 -0.6388 2.3676 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9312 -1.1161 2.4936 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 2 0 0 0 0
1 7 2 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 9 2 0 0 0 0
2 10 2 0 0 0 0
2 35 1 0 0 0 0
2 40 1 0 0 0 0
3 37 1 0 0 0 0
4 37 1 0 0 0 0
5 37 1 0 0 0 0
8 18 1 0 0 0 0
8 32 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
13 17 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 18 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 19 1 0 0 0 0
15 24 1 0 0 0 0
16 20 2 0 0 0 0
16 25 1 0 0 0 0
17 22 2 0 0 0 0
17 23 1 0 0 0 0
18 27 2 0 0 0 0
19 21 2 0 0 0 0
19 45 1 0 0 0 0
20 21 1 0 0 0 0
20 46 1 0 0 0 0
21 30 1 0 0 0 0
22 28 1 0 0 0 0
22 47 1 0 0 0 0
23 29 2 0 0 0 0
23 48 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
26 28 2 0 0 0 0
26 29 1 0 0 0 0
26 31 1 0 0 0 0
27 33 1 0 0 0 0
27 55 1 0 0 0 0
28 56 1 0 0 0 0
29 57 1 0 0 0 0
30 58 1 0 0 0 0
30 59 1 0 0 0 0
30 60 1 0 0 0 0
31 34 2 0 0 0 0
31 36 1 0 0 0 0
32 33 2 0 0 0 0
32 37 1 0 0 0 0
33 61 1 0 0 0 0
34 35 1 0 0 0 0
34 62 1 0 0 0 0
35 38 2 0 0 0 0
36 39 2 0 0 0 0
36 63 1 0 0 0 0
38 39 1 0 0 0 0
38 64 1 0 0 0 0
39 65 1 0 0 0 0
40 66 1 0 0 0 0
40 67 1 0 0 0 0
40 68 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,4,6-trimethyl-N-[[4-(3-methylsulfonylphenyl)phenyl]methyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]benzenesulfonamide
4.2 InChl
InChI=1S/C29H28F3NO5S2/c1-19-14-20(2)28(21(3)15-19)40(36,37)33(18-25-12-13-27(38-25)29(30,31)32)17-22-8-10-23(11-9-22)24-6-5-7-26(16-24)39(4,34)35/h5-16H,17-18H2,1-4H3
4.3 InChlKey
PSOXOVKYGWBTPB-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C(C(=C1)C)S(=O)(=O)N(CC2=CC=C(C=C2)C3=CC(=CC=C3)S(=O)(=O)C)CC4=CC=C(O4)C(F)(F)F)C
4.5 lsomeric SMILES
-
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
