3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 47 0 1 0 0 0 0 0999 V2000
5.0834 1.1046 0.0807 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.2031 1.7628 0.2704 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1927 -2.1844 -0.1601 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1954 0.3016 -0.4085 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8057 2.4000 -0.5238 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6988 0.5388 -0.1328 N 0 0 1 0 0 0 0 0 0 0 0 0
-1.0711 -0.0451 -0.8965 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2536 1.3122 1.7681 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3092 0.1022 0.0620 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4481 -1.4160 0.1941 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8746 -1.6493 0.6796 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4817 -0.2626 0.8111 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3872 0.4875 -1.0881 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8921 1.9665 0.0905 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3379 2.3694 -0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0676 0.6458 -0.2219 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2509 -0.0325 -0.1309 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3841 0.7548 -0.0756 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3135 -1.4109 -0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6318 0.1367 0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5610 -2.0289 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7202 -1.2552 0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3791 -3.5977 -0.1261 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9124 0.4958 1.0092 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3015 -1.9343 -0.7613 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7198 -1.8199 0.9061 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8967 -2.1910 1.6306 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4236 -2.2450 -0.0593 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3671 0.0937 1.8431 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5477 -0.2896 0.5643 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3135 1.5758 -1.1847 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7601 0.0960 -2.0416 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5667 2.2677 1.0943 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2890 2.5359 -0.6254 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8741 -0.9522 -1.3073 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7145 2.0331 -1.0861 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4260 3.4610 -0.0867 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9938 1.9756 0.6688 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3107 1.8382 -0.0972 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7081 -3.1030 0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6813 -1.7565 0.1098 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0693 2.2460 2.1546 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0207 0.8131 2.2349 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8272 -3.9239 0.8187 H 1 0 0 0 0 0 0 0 0 0 0 0
0.9369 -3.9532 -0.9991 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.6153 -4.0535 -0.1788 H 1 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 8 1 0 0 0 0
1 20 1 0 0 0 0
2 16 2 0 0 0 0
3 19 1 0 0 0 0
3 23 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
6 14 1 0 0 0 0
7 13 1 0 0 0 0
7 16 1 0 0 0 0
7 35 1 0 0 0 0
8 42 1 0 0 0 0
8 43 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 24 1 0 0 0 0
10 11 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 12 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 15 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
18 20 2 0 0 0 0
18 39 1 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
21 22 2 0 0 0 0
21 40 1 0 0 0 0
22 41 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
M ISO 3 44 2 45 2 46 2
4. 国际命名与标识
4.1 IUPAC Name
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-5-sulfamoyl-2-(trideuteriomethoxy)benzamide
4.2 InChl
InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21)/t11-/m0/s1/i2D3
4.3 InChlKey
BGRJTUBHPOOWDU-XTRIYBSESA-N
4.4 Canonical SMILES
CCN1CCCC1CNC(=O)C2=C(C=CC(=C2)S(=O)(=O)N)OC
4.5 lsomeric SMILES
[2H]C([2H])([2H])OC1=C(C=C(C=C1)S(=O)(=O)N)C(=O)NC[C@@H]2CCCN2CC
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
