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
-3.9917 -0.2236 1.1080 S 0 0 0 0 0 0 0 0 0 0 0 0
7.6683 0.4359 0.8453 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.8122 -3.8763 0.8620 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.6666 -1.2638 0.3539 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4457 0.0941 2.4493 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2874 -0.0575 2.1617 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7839 -0.1775 0.1388 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2970 -0.5420 1.1356 N 0 0 1 0 0 0 0 0 0 0 0 0
-4.0897 1.2652 0.1536 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4088 0.4849 1.7375 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8563 -1.9210 1.4668 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6368 2.4190 0.7149 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6196 1.2836 -1.1595 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0249 0.4544 1.1519 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7848 -2.8029 0.2520 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7137 3.5913 -0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6967 2.4558 -1.9114 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2437 3.6098 -1.3502 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0250 -0.1149 1.8725 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2095 0.9955 -0.1122 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1501 2.4372 2.1180 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0280 0.0670 -1.7944 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5437 0.3981 0.0649 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3093 -0.1430 1.3290 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4938 0.9673 -0.6556 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7835 -3.7470 0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7174 -2.6764 -0.6370 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3245 4.8631 -2.1547 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8758 0.3690 -0.4987 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9895 0.4110 0.3400 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7147 -4.5644 -1.1154 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6486 -3.4937 -1.7651 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2737 0.3837 -0.2038 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0463 0.2995 -1.8814 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6473 -4.4378 -2.0043 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4441 0.3142 -1.5864 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3305 0.2721 -2.4253 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0215 2.1698 1.0242 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8144 1.4909 1.5866 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3742 0.3382 2.8247 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8929 -1.9563 1.9820 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5541 -2.3402 2.2040 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1400 4.4944 0.3934 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3327 2.4768 -2.9360 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8588 -0.5402 2.8587 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5907 1.4669 -0.6736 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9873 1.7468 2.2602 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5784 3.4231 2.3454 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3458 2.3191 2.8506 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0931 -0.2293 -1.3260 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7794 0.2623 -2.8452 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7327 -0.7671 -1.8177 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0883 -0.6239 1.9142 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6349 1.4317 -1.6277 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0772 -1.9605 -0.4632 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2686 4.8943 -2.7075 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2637 5.7495 -1.5141 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4966 4.9278 -2.8691 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8823 0.5056 1.4171 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4924 -5.2992 -1.3013 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1842 -3.3972 -2.4556 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2100 0.2340 -2.5720 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5934 -5.0746 -2.8824 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4345 0.2973 -2.0324 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4638 0.2125 -3.5016 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2362 2.5917 0.0406 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1603 2.6629 1.4790 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8948 2.2727 1.6719 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 2 0 0 0 0
1 5 2 0 0 0 0
1 8 1 0 0 0 0
1 9 1 0 0 0 0
2 6 2 0 0 0 0
2 7 2 0 0 0 0
2 33 1 0 0 0 0
2 38 1 0 0 0 0
3 26 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
9 12 2 0 0 0 0
9 13 1 0 0 0 0
10 14 1 0 0 0 0
10 39 1 0 0 0 0
10 40 1 0 0 0 0
11 15 1 0 0 0 0
11 41 1 0 0 0 0
11 42 1 0 0 0 0
12 16 1 0 0 0 0
12 21 1 0 0 0 0
13 17 2 0 0 0 0
13 22 1 0 0 0 0
14 19 2 0 0 0 0
14 20 1 0 0 0 0
15 26 1 0 0 0 0
15 27 2 0 0 0 0
16 18 2 0 0 0 0
16 43 1 0 0 0 0
17 18 1 0 0 0 0
17 44 1 0 0 0 0
18 28 1 0 0 0 0
19 24 1 0 0 0 0
19 45 1 0 0 0 0
20 25 2 0 0 0 0
20 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
23 29 1 0 0 0 0
24 53 1 0 0 0 0
25 54 1 0 0 0 0
26 31 2 0 0 0 0
27 32 1 0 0 0 0
27 55 1 0 0 0 0
28 56 1 0 0 0 0
28 57 1 0 0 0 0
28 58 1 0 0 0 0
29 30 2 0 0 0 0
29 34 1 0 0 0 0
30 33 1 0 0 0 0
30 59 1 0 0 0 0
31 35 1 0 0 0 0
31 60 1 0 0 0 0
32 35 2 0 0 0 0
32 61 1 0 0 0 0
33 36 2 0 0 0 0
34 37 2 0 0 0 0
34 62 1 0 0 0 0
35 63 1 0 0 0 0
36 37 1 0 0 0 0
36 64 1 0 0 0 0
37 65 1 0 0 0 0
38 66 1 0 0 0 0
38 67 1 0 0 0 0
38 68 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(2-fluorophenyl)methyl]-2,4,6-trimethyl-N-[[4-(3-methylsulfonylphenyl)phenyl]methyl]benzenesulfonamide
4.2 InChl
InChI=1S/C30H30FNO4S2/c1-21-16-22(2)30(23(3)17-21)38(35,36)32(20-27-8-5-6-11-29(27)31)19-24-12-14-25(15-13-24)26-9-7-10-28(18-26)37(4,33)34/h5-18H,19-20H2,1-4H3
4.3 InChlKey
YZKNHPOMZOAMSW-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=CC=C4F)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
