3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 64 0 0 0 0 0 0 0999 V2000
-4.5249 0.2726 1.6007 S 0 0 0 0 0 0 0 0 0 0 0 0
4.0355 0.7506 1.8952 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.6961 -0.6899 2.6730 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5895 1.2093 1.2967 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0748 2.1560 2.2540 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9889 -0.1702 2.4840 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0448 1.1178 1.8406 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4326 0.1626 2.1156 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5420 -0.0218 -0.0067 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1832 -0.6527 0.1311 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5113 1.8903 0.7609 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2172 0.6651 0.1367 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0777 -1.0984 1.5415 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3186 1.5249 0.1368 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1524 -1.1800 0.5040 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4665 -0.0899 -1.1002 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6399 -1.9195 0.2439 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7127 -0.4934 -0.4337 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8597 1.7584 -0.6313 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6495 -2.0984 -2.1656 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2028 3.0241 0.3344 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5011 0.5313 -2.6113 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1974 -0.8190 -2.2584 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3706 -2.6485 -0.9145 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5736 0.3454 0.5582 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8170 2.2935 -0.9136 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8559 -0.5608 -1.8195 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0028 1.6908 -2.0171 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6738 -2.2599 2.0326 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8188 -2.4155 -0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7012 3.7926 -0.7163 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5083 3.4274 -1.3401 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3424 -3.4991 1.4848 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4148 -3.5770 0.4459 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3617 -2.8780 -3.4039 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6542 0.4592 -4.0929 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3683 0.7083 2.4953 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6908 0.8736 2.0761 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8957 0.9025 -1.1948 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4068 -2.3613 1.2075 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9976 -1.3534 0.1639 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4614 2.6660 -0.1889 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1231 3.3378 0.8187 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4208 -0.3800 -3.2272 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9419 -3.6435 -0.8295 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9774 -0.2640 1.3847 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1094 2.0369 -1.4205 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2469 -1.4691 -2.2704 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7217 2.5479 -2.6234 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3843 -2.2240 2.8534 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0982 -2.4863 -0.8558 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2373 4.6778 -1.0458 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1177 4.0267 -2.1573 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8034 -4.4040 1.8697 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1561 -4.5419 0.0200 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2255 -3.4961 -3.6681 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4919 -3.5293 -3.2660 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1346 -2.2149 -4.2456 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6482 0.8117 -4.3855 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9011 1.0734 -4.5982 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5250 -0.5668 -4.4541 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 4 2 0 0 0 0
1 7 1 0 0 0 0
1 10 1 0 0 0 0
2 5 2 0 0 0 0
2 6 2 0 0 0 0
2 8 1 0 0 0 0
2 12 1 0 0 0 0
7 11 1 0 0 0 0
7 37 1 0 0 0 0
8 13 1 0 0 0 0
8 38 1 0 0 0 0
9 15 1 0 0 0 0
9 25 2 0 0 0 0
10 16 2 0 0 0 0
10 17 1 0 0 0 0
11 14 1 0 0 0 0
11 21 2 0 0 0 0
12 18 2 0 0 0 0
12 19 1 0 0 0 0
13 15 1 0 0 0 0
13 29 2 0 0 0 0
14 25 1 0 0 0 0
14 26 2 0 0 0 0
15 30 2 0 0 0 0
16 23 1 0 0 0 0
16 39 1 0 0 0 0
17 24 2 0 0 0 0
17 40 1 0 0 0 0
18 27 1 0 0 0 0
18 41 1 0 0 0 0
19 28 2 0 0 0 0
19 42 1 0 0 0 0
20 23 2 0 0 0 0
20 24 1 0 0 0 0
20 35 1 0 0 0 0
21 31 1 0 0 0 0
21 43 1 0 0 0 0
22 27 2 0 0 0 0
22 28 1 0 0 0 0
22 36 1 0 0 0 0
23 44 1 0 0 0 0
24 45 1 0 0 0 0
25 46 1 0 0 0 0
26 32 1 0 0 0 0
26 47 1 0 0 0 0
27 48 1 0 0 0 0
28 49 1 0 0 0 0
29 33 1 0 0 0 0
29 50 1 0 0 0 0
30 34 1 0 0 0 0
30 51 1 0 0 0 0
31 32 2 0 0 0 0
31 52 1 0 0 0 0
32 53 1 0 0 0 0
33 34 2 0 0 0 0
33 54 1 0 0 0 0
34 55 1 0 0 0 0
35 56 1 0 0 0 0
35 57 1 0 0 0 0
35 58 1 0 0 0 0
36 59 1 0 0 0 0
36 60 1 0 0 0 0
36 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-methyl-N-[2-[[2-[(4-methylphenyl)sulfonylamino]phenyl]iminomethyl]phenyl]benzenesulfonamide
4.2 InChl
InChI=1S/C27H25N3O4S2/c1-20-11-15-23(16-12-20)35(31,32)29-25-8-4-3-7-22(25)19-28-26-9-5-6-10-27(26)30-36(33,34)24-17-13-21(2)14-18-24/h3-19,29-30H,1-2H3
4.3 InChlKey
FLDBNMYJUMAXDQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)S(=O)(=O)NC2=CC=CC=C2C=NC3=CC=CC=C3NS(=O)(=O)C4=CC=C(C=C4)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
