3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 56 0 1 0 0 0 0 0999 V2000
2.1152 2.4031 -0.4914 S 0 3 2 0 0 0 0 0 0 0 0 0
-3.7907 1.2228 -0.8597 S 0 3 2 0 0 0 0 0 0 0 0 0
2.3623 3.5244 0.3862 O 0 5 0 0 0 0 0 0 0 0 0 0
2.2017 2.5409 -1.9275 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6814 0.9895 -2.2840 O 0 5 0 0 0 0 0 0 0 0 0 0
-4.5037 2.3729 -0.3458 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7062 -1.8712 -1.4885 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6682 -2.0130 1.2254 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5983 1.7153 -0.0955 N 0 0 1 0 0 0 0 0 0 0 0 0
-2.2254 1.1807 -0.1633 N 0 0 2 0 0 0 0 0 0 0 0 0
-4.8141 -3.8448 -0.8386 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0306 0.7892 -1.1152 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3853 1.3469 1.3293 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2945 0.1532 -0.7171 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9259 1.9634 1.8150 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1807 1.2419 1.3285 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1816 1.0850 -0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4935 -0.2223 -0.1284 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5318 0.0955 -0.9224 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6782 1.0371 1.2998 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3820 -0.9408 -0.5358 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3762 -1.4560 -0.7687 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1666 -0.1300 1.0899 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8571 -1.0036 0.7764 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5175 -0.0063 1.6910 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9321 -2.5974 -0.1908 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7223 -1.2716 1.6679 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8288 -2.6663 -1.0972 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6672 -3.1334 0.3364 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6052 -2.5052 1.0274 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7408 -0.0107 -1.3427 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1355 1.3678 -2.0322 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4186 0.2627 1.4764 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1660 1.7800 1.9590 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7080 -0.3339 -1.6053 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1364 -0.6506 0.0113 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9343 1.9501 2.9118 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9715 3.0172 1.5108 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0382 1.8039 1.7125 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2265 0.2341 1.7566 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1603 0.1244 -1.9432 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4365 1.8055 2.0282 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8545 -1.5401 -1.7185 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2748 0.8192 1.6063 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8954 -0.0390 2.7093 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2470 -1.1997 2.6162 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8800 -3.5254 -1.7733 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7417 -2.0723 -1.2283 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5000 -3.7843 0.6203 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7331 -3.6912 0.4769 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0429 -3.3872 1.4879 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3251 -3.9129 -1.7212 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2161 -4.6727 -0.4194 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 4 2 0 0 0 0
1 9 1 0 0 0 0
1 17 1 0 0 0 0
2 5 1 0 0 0 0
2 6 2 0 0 0 0
2 10 1 0 0 0 0
2 18 1 0 0 0 0
7 21 1 0 0 0 0
7 28 1 0 0 0 0
8 24 1 0 0 0 0
8 29 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
10 14 1 0 0 0 0
10 16 1 0 0 0 0
11 26 1 0 0 0 0
11 52 1 0 0 0 0
11 53 1 0 0 0 0
12 14 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 15 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 16 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
18 22 1 0 0 0 0
18 23 2 0 0 0 0
19 21 1 0 0 0 0
19 41 1 0 0 0 0
20 25 2 0 0 0 0
20 42 1 0 0 0 0
21 24 2 0 0 0 0
22 26 2 0 0 0 0
22 43 1 0 0 0 0
23 27 1 0 0 0 0
23 44 1 0 0 0 0
24 25 1 0 0 0 0
25 45 1 0 0 0 0
26 30 1 0 0 0 0
27 30 2 0 0 0 0
27 46 1 0 0 0 0
28 29 1 0 0 0 0
28 47 1 0 0 0 0
28 48 1 0 0 0 0
29 49 1 0 0 0 0
29 50 1 0 0 0 0
30 51 1 0 0 0 0
M CHG 4 1 1 2 1 3 -1 5 -1
4. 国际命名与标识
4.1 IUPAC Name
3-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepan-1-yl]sulfonyl]aniline
4.2 InChl
InChI=1S/C19H23N3O6S2/c20-15-3-1-4-16(13-15)29(23,24)21-7-2-8-22(10-9-21)30(25,26)17-5-6-18-19(14-17)28-12-11-27-18/h1,3-6,13-14H,2,7-12,20H2
4.3 InChlKey
GMHIOMMKSMSRLY-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCN(C1)S(=O)(=O)C2=CC=CC(=C2)N)S(=O)(=O)C3=CC4=C(C=C3)OCCO4
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
