3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 63 0 1 0 0 0 0 0999 V2000
-3.0669 2.2675 0.2747 S 0 0 0 0 0 0 0 0 0 0 0 0
2.9437 2.2534 -0.2741 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.1993 3.1915 -0.8316 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4649 2.6462 1.6138 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4892 2.9753 0.8529 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8422 2.8654 -1.5796 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5329 -2.0282 1.5090 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8631 -1.4896 1.6031 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9575 -2.6687 -1.1625 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9586 -2.7823 -0.8561 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4619 1.6731 0.3181 N 0 0 2 0 0 0 0 0 0 0 0 0
1.4089 1.6276 0.1606 N 0 0 1 0 0 0 0 0 0 0 0 0
-0.7803 1.5769 -1.0032 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6267 0.9973 -0.9437 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1806 0.5852 1.2925 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3740 0.8170 1.4151 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0354 0.9698 2.1343 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9323 0.7888 -0.1514 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8469 0.7474 -0.4442 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3941 -0.0413 0.8568 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5030 0.2206 0.6570 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1356 0.4835 -1.4872 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8857 0.1145 -1.6763 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0780 -1.2094 0.5199 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2169 -0.9701 0.5222 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8195 -0.6847 -1.8241 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5995 -1.0763 -1.8110 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2908 -1.5311 -0.8205 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2651 -1.6187 -0.7118 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6502 -3.0545 1.9580 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1289 -2.3964 2.4232 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3734 -2.5726 -1.3038 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3308 -2.6769 -1.2304 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7101 2.5915 -1.4139 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3716 0.9709 -1.6952 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5932 -0.0909 -0.8147 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0930 1.1621 -1.9195 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0069 0.4794 1.9994 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0576 -0.3820 0.7951 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5667 -0.2395 1.1970 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1468 1.1581 2.1114 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0590 0.3330 3.0272 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0727 2.0041 2.4857 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2519 0.2000 1.9060 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4797 0.7154 1.6234 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7781 1.1279 -2.2842 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3764 0.5183 -2.5456 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9811 -0.9295 -2.8704 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6322 -1.5765 -2.7751 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7353 -2.6190 2.3725 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1555 -3.6212 2.7448 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4039 -3.7367 1.1383 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2502 -1.9021 2.8497 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8231 -3.2755 1.8473 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7783 -2.7221 3.2403 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8345 -2.2597 -0.3617 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7589 -3.5604 -1.5706 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6321 -1.8687 -2.1012 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7461 -3.6862 -1.2975 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8938 -2.1162 -0.4775 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4254 -2.1935 -2.2079 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 11 1 0 0 0 0
1 18 1 0 0 0 0
2 5 2 0 0 0 0
2 6 2 0 0 0 0
2 12 1 0 0 0 0
2 19 1 0 0 0 0
7 24 1 0 0 0 0
7 30 1 0 0 0 0
8 25 1 0 0 0 0
8 31 1 0 0 0 0
9 28 1 0 0 0 0
9 32 1 0 0 0 0
10 29 1 0 0 0 0
10 33 1 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
12 14 1 0 0 0 0
12 16 1 0 0 0 0
13 14 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 17 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 17 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 20 2 0 0 0 0
18 22 1 0 0 0 0
19 21 2 0 0 0 0
19 23 1 0 0 0 0
20 24 1 0 0 0 0
20 44 1 0 0 0 0
21 25 1 0 0 0 0
21 45 1 0 0 0 0
22 26 2 0 0 0 0
22 46 1 0 0 0 0
23 27 2 0 0 0 0
23 47 1 0 0 0 0
24 28 2 0 0 0 0
25 29 2 0 0 0 0
26 28 1 0 0 0 0
26 48 1 0 0 0 0
27 29 1 0 0 0 0
27 49 1 0 0 0 0
30 50 1 0 0 0 0
30 51 1 0 0 0 0
30 52 1 0 0 0 0
31 53 1 0 0 0 0
31 54 1 0 0 0 0
31 55 1 0 0 0 0
32 56 1 0 0 0 0
32 57 1 0 0 0 0
32 58 1 0 0 0 0
33 59 1 0 0 0 0
33 60 1 0 0 0 0
33 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,4-bis[(3,4-dimethoxyphenyl)sulfonyl]-1,4-diazepane
4.2 InChl
InChI=1S/C21H28N2O8S2/c1-28-18-8-6-16(14-20(18)30-3)32(24,25)22-10-5-11-23(13-12-22)33(26,27)17-7-9-19(29-2)21(15-17)31-4/h6-9,14-15H,5,10-13H2,1-4H3
4.3 InChlKey
GJUFPAZNBPFNRI-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)S(=O)(=O)N2CCCN(CC2)S(=O)(=O)C3=CC(=C(C=C3)OC)OC)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
