3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 47 0 0 0 0 0 0 0999 V2000
-1.6531 -2.3537 -0.4842 S 0 0 0 0 0 0 0 0 0 0 0 0
2.5649 -0.2467 -0.8814 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9666 -0.5986 1.6597 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7254 -3.2531 0.6550 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0513 -2.8135 -1.8041 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9286 2.4046 0.8077 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1111 -1.6564 -0.5655 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7030 0.1529 -0.1528 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9592 -1.3034 -0.0939 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6707 2.5618 0.0801 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5923 -0.9348 0.5428 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1664 -2.3712 -0.8831 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0324 -1.8004 0.8545 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6275 3.8960 -0.6122 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3631 3.1042 -0.4269 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3063 1.3899 -0.5871 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0347 -0.6888 0.8759 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6341 -0.9334 -0.0987 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8292 0.0600 -1.0582 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2099 -0.8053 1.1653 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6002 1.1817 -0.7535 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9809 0.3165 1.4699 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1762 1.3100 0.5104 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0869 3.3818 -0.2199 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8317 2.5641 1.1524 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3527 0.1318 0.5658 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3903 -1.3786 1.5231 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1934 -3.3818 -0.4619 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3635 -2.4133 -1.9573 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5295 -2.6964 0.4684 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6584 -1.9928 1.8635 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0298 3.9744 -1.6146 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7599 4.7831 -0.0051 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6478 3.4584 0.3052 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9189 2.6552 -1.3067 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3643 1.3649 -0.3043 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2433 1.4442 -1.6796 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3835 -0.0252 -2.0456 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0717 -1.5616 1.9322 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7103 1.9154 -1.5447 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4264 0.4115 2.4564 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7129 4.1819 0.1887 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6170 2.9722 -1.0865 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1286 3.8350 -0.4954 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 7 1 0 0 0 0
1 18 1 0 0 0 0
2 8 1 0 0 0 0
2 9 1 0 0 0 0
3 17 2 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 16 1 0 0 0 0
8 17 1 0 0 0 0
9 11 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 15 1 0 0 0 0
10 16 1 0 0 0 0
10 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 17 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 15 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
19 38 1 0 0 0 0
20 22 2 0 0 0 0
20 39 1 0 0 0 0
21 23 2 0 0 0 0
21 40 1 0 0 0 0
22 23 1 0 0 0 0
22 41 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-(cyclopropylmethyl)-2-(4-methoxyphenyl)sulfonyl-5-oxa-2,6-diazaspiro[3.4]octan-7-one
4.2 InChl
InChI=1S/C16H20N2O5S/c1-22-13-4-6-14(7-5-13)24(20,21)17-10-16(11-17)8-15(19)18(23-16)9-12-2-3-12/h4-7,12H,2-3,8-11H2,1H3
4.3 InChlKey
JJSGTMLONTWZQV-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)S(=O)(=O)N2CC3(C2)CC(=O)N(O3)CC4CC4
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
