3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 53 0 1 0 0 0 0 0999 V2000
4.4999 2.0262 0.0356 Br 0 0 0 0 0 0 0 0 0 0 0 0
-2.6555 0.7430 3.4693 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.7196 1.8076 -1.8147 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.1128 0.9339 0.5038 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5715 1.3668 -2.5848 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8582 2.3974 -2.4922 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2329 -3.0454 -0.4111 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5290 -2.9651 1.1520 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8020 -1.6931 -0.9593 N 0 0 2 0 0 0 0 0 0 0 0 0
1.1814 2.8474 -0.5508 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1060 -0.1414 -0.4247 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8204 0.2648 -1.7113 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9170 -1.3056 0.1414 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1625 -0.4450 -1.6295 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9656 -2.4387 -0.5040 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8929 1.3838 0.9379 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9942 1.8765 -0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5559 1.3501 2.2869 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2547 2.3405 0.4097 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3070 1.8143 2.6998 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5983 2.3094 1.7612 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2989 0.4024 -0.9079 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5525 -0.7625 -1.0077 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4460 0.4564 -0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9644 -1.9005 -0.3144 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1171 -1.8601 0.4700 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8579 -0.6817 0.5610 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1905 -3.2313 0.5446 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4191 -3.8502 0.4749 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0880 -0.4798 -0.6616 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9397 1.3473 -1.8182 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2602 -0.1096 -2.5772 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2662 -2.1391 0.4263 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4779 -0.9935 1.0319 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5885 -0.6158 -2.6230 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8696 0.1489 -1.0363 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5928 -2.7238 -1.3556 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6553 -3.3664 -0.0109 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5814 -1.8656 0.1984 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2907 1.9350 -1.0459 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0240 1.7962 3.7492 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8846 3.4962 -0.1734 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5685 2.6676 2.0951 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6496 -0.8243 -1.6075 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7541 -0.6629 1.1769 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5381 -2.4167 0.4823 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3174 -4.1730 0.3195 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6033 -3.2886 1.5566 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6495 -4.6830 1.1449 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9514 -4.2488 -0.4309 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3517 -3.3361 0.2217 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 18 1 0 0 0 0
3 5 2 0 0 0 0
3 6 2 0 0 0 0
3 10 1 0 0 0 0
3 22 1 0 0 0 0
4 11 1 0 0 0 0
4 16 1 0 0 0 0
7 25 1 0 0 0 0
7 28 1 0 0 0 0
8 26 1 0 0 0 0
8 29 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
10 19 1 0 0 0 0
10 42 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 30 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 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 37 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 18 2 0 0 0 0
17 19 2 0 0 0 0
17 40 1 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
20 21 2 0 0 0 0
20 41 1 0 0 0 0
21 43 1 0 0 0 0
22 23 1 0 0 0 0
22 24 2 0 0 0 0
23 25 2 0 0 0 0
23 44 1 0 0 0 0
24 27 1 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
27 45 1 0 0 0 0
28 46 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
29 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-bromo-N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-4,5-dimethoxybenzenesulfonamide
4.2 InChl
InChI=1S/C19H22BrClN2O5S/c1-23-7-6-13(11-23)28-16-8-12(4-5-15(16)21)22-29(24,25)19-10-18(27-3)17(26-2)9-14(19)20/h4-5,8-10,13,22H,6-7,11H2,1-3H3/t13-/m1/s1
4.3 InChlKey
KQCZCINJGIRLCD-CYBMUJFWSA-N
4.4 Canonical SMILES
CN1CCC(C1)OC2=C(C=CC(=C2)NS(=O)(=O)C3=C(C=C(C(=C3)OC)OC)Br)Cl
4.5 lsomeric SMILES
CN1CC[C@H](C1)OC2=C(C=CC(=C2)NS(=O)(=O)C3=C(C=C(C(=C3)OC)OC)Br)Cl
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
