3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 32 0 0 0 0 0 0 0999 V2000
1.2609 2.1534 -0.3082 S 0 0 0 0 0 0 0 0 0 0 0 0
2.3197 3.0054 0.2204 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7568 2.4117 -1.6514 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0126 -1.5409 0.0763 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0480 2.1698 0.8123 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8511 1.2558 -0.4291 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1572 -3.4753 -0.0354 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8362 0.3370 -0.6165 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8176 0.5005 -0.2288 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2769 -0.4597 -1.0842 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8030 0.1401 0.6905 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0725 1.1705 0.6703 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7071 -2.1405 -0.1011 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7217 -1.7801 -1.0203 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2475 -1.1804 0.7544 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2279 0.1860 1.6254 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2303 -0.7487 1.4348 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0109 -0.6371 0.3017 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7789 -1.3675 -1.1110 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2177 2.3607 1.7877 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5078 -0.2025 -1.8070 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2327 0.8691 1.3716 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2921 -2.5193 -1.6915 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0144 -1.4493 1.4763 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5892 0.1355 2.5007 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3915 -1.5419 2.1565 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7665 -4.1723 -0.6555 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8720 -3.7365 0.6306 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5308 -2.1614 -1.1453 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.1483 -1.4604 -2.0016 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.3027 -0.4057 -1.1026 H 1 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 2 0 0 0 0
1 5 1 0 0 0 0
1 9 1 0 0 0 0
4 18 1 0 0 0 0
4 19 1 0 0 0 0
5 12 1 0 0 0 0
5 20 1 0 0 0 0
6 8 1 0 0 0 0
6 12 2 0 0 0 0
7 13 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 18 2 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
10 14 1 0 0 0 0
10 21 1 0 0 0 0
11 15 2 0 0 0 0
11 22 1 0 0 0 0
12 16 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
14 23 1 0 0 0 0
15 24 1 0 0 0 0
16 17 2 0 0 0 0
16 25 1 0 0 0 0
17 18 1 0 0 0 0
17 26 1 0 0 0 0
19 29 1 0 0 0 0
19 30 1 0 0 0 0
19 31 1 0 0 0 0
M ISO 3 29 2 30 2 31 2
4. 国际命名与标识
4.1 IUPAC Name
4-amino-N-[6-(trideuteriomethoxy)pyridazin-3-yl]benzenesulfonamide
4.2 InChl
InChI=1S/C11H12N4O3S/c1-18-11-7-6-10(13-14-11)15-19(16,17)9-4-2-8(12)3-5-9/h2-7H,12H2,1H3,(H,13,15)/i1D3
4.3 InChlKey
VLYWMPOKSSWJAL-FIBGUPNXSA-N
4.4 Canonical SMILES
COC1=NN=C(C=C1)NS(=O)(=O)C2=CC=C(C=C2)N
4.5 lsomeric SMILES
[2H]C([2H])([2H])OC1=NN=C(C=C1)NS(=O)(=O)C2=CC=C(C=C2)N
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
