3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 57 0 1 0 0 0 0 0999 V2000
0.7782 -2.9507 -0.6361 S 0 0 0 0 0 0 0 0 0 0 0 0
5.3517 0.3442 0.5874 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.0080 1.7310 -0.3658 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6143 -4.0775 -1.0057 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5538 -1.8628 -1.5674 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7664 0.6528 0.6820 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5910 0.0033 1.7733 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8292 1.9749 -0.3596 N 0 0 2 0 0 0 0 0 0 0 0 0
-0.7143 -3.5571 -0.0267 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5786 1.6016 -0.2997 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4983 1.5813 0.8798 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0067 0.1419 0.7945 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9439 3.1147 -0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8765 -0.8326 0.5780 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6383 2.6582 0.5083 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8138 2.2981 -1.3916 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4820 -1.1667 -0.7177 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2250 -1.3996 1.6734 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7842 -2.6342 0.1775 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4357 -2.0672 -0.9180 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1789 -2.3004 1.4731 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3622 1.7004 -0.3498 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1512 1.6355 -0.3168 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0654 1.3516 -1.5029 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0534 2.0168 0.8197 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4598 1.3193 -1.4864 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4479 1.9844 0.8364 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4683 -2.2622 0.8518 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1927 -0.9989 -0.5680 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3317 2.2567 1.1147 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8205 1.6356 1.7396 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7641 0.0178 0.0118 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5234 -0.1089 1.7303 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4264 3.8868 0.4893 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.6864 3.5803 -1.0838 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.0259 3.5598 0.6440 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.7876 2.1928 1.4877 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.4596 1.4460 -1.6238 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4495 3.1445 -1.1063 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3106 2.5539 -2.3314 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9863 -0.7431 -1.5817 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5211 -1.1453 2.6876 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1494 -2.3280 -1.9334 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6771 -2.7345 2.3341 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6273 -4.2653 0.7146 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5318 1.1045 -2.4166 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5446 2.2679 1.7456 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9971 1.0443 -2.3904 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9724 2.2398 1.7534 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0115 1.8260 -1.2057 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4723 -1.9030 0.6268 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8477 -1.4292 1.1856 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5213 -3.0428 1.6130 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7136 -0.7344 -1.4903 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1386 -1.1951 -0.7618 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6563 -1.8821 -0.1228 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 2 0 0 0 0
1 5 2 0 0 0 0
1 9 1 0 0 0 0
1 28 1 0 0 0 0
2 6 2 0 0 0 0
2 7 2 0 0 0 0
2 10 1 0 0 0 0
2 29 1 0 0 0 0
3 15 1 0 0 0 0
3 22 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
8 16 1 0 0 0 0
9 19 1 0 0 0 0
9 45 1 0 0 0 0
10 23 1 0 0 0 0
10 50 1 0 0 0 0
11 12 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 14 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 15 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 20 1 0 0 0 0
17 41 1 0 0 0 0
18 21 2 0 0 0 0
18 42 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 43 1 0 0 0 0
21 44 1 0 0 0 0
22 24 2 0 0 0 0
22 25 1 0 0 0 0
23 26 2 0 0 0 0
23 27 1 0 0 0 0
24 26 1 0 0 0 0
24 46 1 0 0 0 0
25 27 2 0 0 0 0
25 47 1 0 0 0 0
26 48 1 0 0 0 0
27 49 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
29 56 1 0 0 0 0
M ISO 4 34 2 35 2 36 2 37 2
4. 国际命名与标识
4.1 IUPAC Name
N-[4-[2-[methyl-[1,1,2,2-tetradeuterio-2-[4-(methanesulfonamido)phenoxy]ethyl]amino]ethyl]phenyl]methanesulfonamide
4.2 InChl
InChI=1S/C19H27N3O5S2/c1-22(13-12-16-4-6-17(7-5-16)20-28(2,23)24)14-15-27-19-10-8-18(9-11-19)21-29(3,25)26/h4-11,20-21H,12-15H2,1-3H3/i14D2,15D2
4.3 InChlKey
IXTMWRCNAAVVAI-QZPARXMSSA-N
4.4 Canonical SMILES
CN(CCC1=CC=C(C=C1)NS(=O)(=O)C)CCOC2=CC=C(C=C2)NS(=O)(=O)C
4.5 lsomeric SMILES
[2H]C([2H])(C([2H])([2H])OC1=CC=C(C=C1)NS(=O)(=O)C)N(C)CCC2=CC=C(C=C2)NS(=O)(=O)C
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
