3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 62 0 1 0 0 0 0 0999 V2000
4.9268 -0.9014 0.4047 S 0 0 0 0 0 0 0 0 0 0 0 0
5.1544 -1.7810 1.5384 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9787 -0.0268 -0.0851 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3000 -0.1872 1.9849 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6368 -0.6389 -1.9532 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6559 -0.6857 0.6325 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5146 0.0048 0.6651 N 0 0 1 0 0 0 0 0 0 0 0 0
-1.1669 -0.2745 -0.2009 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6820 1.3523 -0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1828 -0.0898 0.1361 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1878 1.0781 -0.3170 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0336 1.9620 -1.3634 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4478 2.2928 1.1077 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2628 -0.7265 1.0076 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5289 -2.0272 -1.0189 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6792 -2.9125 -1.3905 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5143 -3.4721 -0.6220 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4905 3.3957 -1.6275 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8735 3.7388 0.8433 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2348 4.2951 -0.4240 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1723 -0.1873 0.7647 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5626 -0.3798 0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4271 -0.4591 -1.0844 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0740 -0.4035 1.3050 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8029 -0.5623 -0.8788 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4498 -0.5065 1.5106 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3142 -0.5859 0.4187 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0333 -0.6081 -3.2453 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0963 -0.7033 1.9890 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1793 -0.6358 -0.8193 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3762 0.7158 -1.3343 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8174 1.9523 -0.1357 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0574 1.9717 -1.2531 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2512 1.3481 -2.2460 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3800 2.3118 1.3587 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9701 1.9276 1.9997 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0900 -0.6056 2.0821 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3377 -1.7986 0.8019 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8665 -1.6716 -1.7942 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6227 -2.8076 -0.8697 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7779 -3.1990 -2.4307 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8322 -4.1251 -1.1565 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6966 -3.7987 0.3917 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9587 3.7933 -2.4996 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5582 3.4071 -1.8768 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9643 3.8041 0.7648 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5876 4.3628 1.6982 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6248 5.2995 -0.6235 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1534 4.3985 -0.2707 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8820 -0.2638 -1.1777 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9727 -0.4355 -2.0696 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4671 -0.3456 2.1977 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7767 -0.5189 2.5447 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3813 -1.4733 -3.4075 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5206 0.3423 -3.4292 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8423 -0.6790 -3.9800 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1880 -0.7870 1.9722 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8576 0.2340 2.5031 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7187 -1.5810 2.5247 H 0 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 7 1 0 0 0 0
1 15 1 0 0 0 0
4 21 2 0 0 0 0
5 25 1 0 0 0 0
5 28 1 0 0 0 0
6 27 1 0 0 0 0
6 29 1 0 0 0 0
7 11 1 0 0 0 0
7 14 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
8 50 1 0 0 0 0
9 10 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 21 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 18 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 19 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 39 1 0 0 0 0
16 17 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 20 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 20 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
23 51 1 0 0 0 0
24 26 2 0 0 0 0
24 52 1 0 0 0 0
25 27 2 0 0 0 0
26 27 1 0 0 0 0
26 53 1 0 0 0 0
28 54 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
29 57 1 0 0 0 0
29 58 1 0 0 0 0
29 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4S)-2-cyclopropylsulfonyl-N-(3,4-dimethoxyphenyl)-2-azaspiro[4.5]decane-4-carboxamide
4.2 InChl
InChI=1S/C21H30N2O5S/c1-27-18-9-6-15(12-19(18)28-2)22-20(24)17-13-23(29(25,26)16-7-8-16)14-21(17)10-4-3-5-11-21/h6,9,12,16-17H,3-5,7-8,10-11,13-14H2,1-2H3,(H,22,24)/t17-/m0/s1
4.3 InChlKey
UKXBZELSIHMNMU-KRWDZBQOSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)NC(=O)[C@@H]2CN(CC23CCCCC3)S(=O)(=O)C4CC4)OC
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
