3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
76 79 0 0 0 0 0 0 0999 V2000
4.9850 -0.5016 -0.5773 S 0 0 0 0 0 0 0 0 0 0 0 0
4.7916 2.5016 -0.7084 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8217 -1.8196 -1.1772 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1792 0.2718 -0.8900 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3786 -4.3190 -1.7373 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7488 3.5048 0.6623 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8323 -0.6665 1.1303 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3316 0.1840 2.8236 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9511 1.8940 2.3193 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4834 -3.3448 0.0778 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5795 0.4505 -0.9989 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2567 0.5407 -1.6577 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3884 -0.2012 -1.3189 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6389 1.8441 -1.0175 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0210 -0.1348 -1.9898 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5846 -1.1518 1.6556 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3162 1.9343 -1.6767 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5072 2.5859 -1.3564 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3586 -0.7242 2.4921 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5689 -0.2535 1.9828 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4641 1.5988 2.6624 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2749 -1.3708 -1.4153 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4657 -2.0224 -1.7366 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8739 0.4500 -2.8861 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8118 2.3038 3.0962 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3899 -2.5211 1.8377 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1639 -2.0935 2.6741 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1794 -2.9919 2.3467 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3607 -1.4376 -2.6328 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0646 -0.2016 -3.2076 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7750 -3.3109 -1.1374 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3309 2.5388 1.1485 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5463 2.0104 0.4771 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7566 3.9266 -0.7545 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5311 1.3645 1.2244 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6719 0.8680 0.5937 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7020 2.1597 -0.9012 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9323 -2.1279 0.7510 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8169 -4.5948 0.7463 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8279 1.0173 -0.7844 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8427 1.6630 -1.5318 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7247 0.1764 1.3922 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3695 -1.2871 -1.3278 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2406 0.1006 1.6810 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4517 2.5529 -1.9020 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4746 3.6695 -1.3848 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7548 0.8083 1.8485 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2911 1.9794 3.2733 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6674 1.8467 1.6136 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3831 -1.8412 -0.6887 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5337 -0.2037 3.1832 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0403 2.0771 4.1436 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6852 3.3882 3.0059 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6732 1.3960 -3.3812 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1748 -3.2294 1.5860 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2245 -2.4732 3.0679 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0273 -4.0580 2.4871 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2915 -1.9361 -2.8907 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7584 0.2498 -3.9108 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4413 1.0631 2.6324 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7564 4.2812 -0.4828 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0629 4.3381 -0.0133 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5550 4.2939 -1.7666 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4508 1.2573 2.3026 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9443 2.6579 -1.5001 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4910 -2.1042 1.7523 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6595 -1.2082 0.2350 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0221 -2.1659 0.8403 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9040 -4.6662 0.8416 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4497 -5.4535 0.1788 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3574 -4.5983 1.7388 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7103 0.6329 -1.2890 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9634 1.7778 -2.6051 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4384 -0.8653 1.5685 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8706 0.6721 2.3579 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6910 0.1877 0.8766 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 11 1 0 0 0 0
2 14 1 0 0 0 0
2 34 1 0 0 0 0
5 31 2 0 0 0 0
6 32 2 0 0 0 0
7 16 1 0 0 0 0
7 44 1 0 0 0 0
8 19 1 0 0 0 0
8 21 1 0 0 0 0
8 51 1 0 0 0 0
9 25 1 0 0 0 0
9 32 1 0 0 0 0
9 60 1 0 0 0 0
10 31 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 13 1 0 0 0 0
11 14 2 0 0 0 0
12 13 2 0 0 0 0
12 15 1 0 0 0 0
12 17 1 0 0 0 0
13 43 1 0 0 0 0
14 18 1 0 0 0 0
15 22 2 0 0 0 0
15 24 1 0 0 0 0
16 20 1 0 0 0 0
16 26 2 0 0 0 0
17 18 2 0 0 0 0
17 45 1 0 0 0 0
18 46 1 0 0 0 0
19 20 2 0 0 0 0
19 27 1 0 0 0 0
20 47 1 0 0 0 0
21 25 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
22 23 1 0 0 0 0
22 50 1 0 0 0 0
23 29 2 0 0 0 0
23 31 1 0 0 0 0
24 30 2 0 0 0 0
24 54 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
26 28 1 0 0 0 0
26 55 1 0 0 0 0
27 28 2 0 0 0 0
27 56 1 0 0 0 0
28 57 1 0 0 0 0
29 30 1 0 0 0 0
29 58 1 0 0 0 0
30 59 1 0 0 0 0
32 33 1 0 0 0 0
33 35 1 0 0 0 0
33 37 2 0 0 0 0
34 61 1 0 0 0 0
34 62 1 0 0 0 0
34 63 1 0 0 0 0
35 36 2 0 0 0 0
35 64 1 0 0 0 0
36 40 1 0 0 0 0
36 42 1 0 0 0 0
37 41 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
39 69 1 0 0 0 0
39 70 1 0 0 0 0
39 71 1 0 0 0 0
40 41 2 0 0 0 0
40 72 1 0 0 0 0
41 73 1 0 0 0 0
42 74 1 0 0 0 0
42 75 1 0 0 0 0
42 76 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]-3-methylbenzamide
4.2 InChl
InChI=1S/C32H34N4O5S/c1-22-8-5-10-25(18-22)31(37)34-17-16-33-27-12-7-13-28(21-27)35-42(39,40)30-20-24(14-15-29(30)41-4)23-9-6-11-26(19-23)32(38)36(2)3/h5-15,18-21,33,35H,16-17H2,1-4H3,(H,34,37)
4.3 InChlKey
RHLMXWCISNJNDH-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=CC=C1)C(=O)NCCNC2=CC(=CC=C2)NS(=O)(=O)C3=C(C=CC(=C3)C4=CC(=CC=C4)C(=O)N(C)C)OC
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
