3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 1 0 0 0 0 0999 V2000
3.4664 1.7153 -0.1839 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.0813 -2.5011 -0.3259 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1703 -0.5386 1.4381 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1958 -2.0142 -0.0609 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0407 0.9532 -1.0663 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9892 1.2679 1.0573 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3899 0.5552 0.2368 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0895 1.3319 -1.4377 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7917 2.9957 -0.0703 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6574 1.6444 1.0475 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8395 -1.1405 -0.7151 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0559 -0.3011 -0.3804 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4307 -0.7998 0.0550 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1446 0.1126 1.0728 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7929 0.4788 1.6723 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2245 -3.0673 -0.1489 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8997 1.7938 -0.2788 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2485 0.3249 -0.5695 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5648 -3.9402 -1.3511 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2351 -3.8797 1.1396 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3205 3.2021 -0.2431 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3002 1.8067 -0.8876 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6551 -1.1381 -1.7971 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9713 -0.8295 -0.6765 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6066 -0.6801 1.6717 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9011 0.5962 2.7566 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4175 1.4425 1.3161 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5806 0.0447 -1.5757 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6737 1.2532 -0.6375 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5624 -4.3809 -1.2524 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.1715 -4.7400 -1.4827 H 1 0 0 0 0 0 0 0 0 0 0 0
0.5653 -3.3461 -2.2721 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.4998 -4.6907 1.1038 H 1 0 0 0 0 0 0 0 0 0 0 0
1.2268 -4.3001 1.3362 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.0248 -3.2492 1.9972 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.3061 3.1985 0.1684 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.9227 3.8637 0.3883 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.2530 3.6282 -1.2497 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.7349 0.8009 -0.8925 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.2779 2.1544 -1.9257 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.9775 2.4436 -0.3087 H 1 0 0 0 0 0 0 0 0 0 0 0
4.3663 1.9433 1.9871 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2475 0.8028 1.0692 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 8 2 0 0 0 0
1 9 2 0 0 0 0
1 10 1 0 0 0 0
2 11 1 0 0 0 0
2 16 1 0 0 0 0
3 13 1 0 0 0 0
3 15 1 0 0 0 0
4 13 1 0 0 0 0
4 16 1 0 0 0 0
5 12 1 0 0 0 0
5 17 1 0 0 0 0
6 14 1 0 0 0 0
6 17 1 0 0 0 0
7 18 1 0 0 0 0
10 42 1 0 0 0 0
10 43 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 23 1 0 0 0 0
12 14 1 0 0 0 0
12 24 1 0 0 0 0
13 18 1 0 0 0 0
14 15 1 0 0 0 0
14 25 1 0 0 0 0
15 26 1 0 0 0 0
15 27 1 0 0 0 0
16 19 1 0 0 0 0
16 20 1 0 0 0 0
17 21 1 0 0 0 0
17 22 1 0 0 0 0
18 28 1 0 0 0 0
18 29 1 0 0 0 0
19 30 1 0 0 0 0
19 31 1 0 0 0 0
19 32 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
M ISO 8 30 2 31 2 32 2 33 2 34 2 35 2 36 2 37 2
M ISO 4 38 2 39 2 40 2 41 2
4. 国际命名与标识
4.1 IUPAC Name
[(1R,2S,6S,9R)-4,4,11,11-tetrakis(trideuteriomethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate
4.2 InChl
InChI=1S/C12H21NO8S/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12/h7-9H,5-6H2,1-4H3,(H2,13,14,15)/t7-,8-,9+,12+/m1/s1/i1D3,2D3,3D3,4D3
4.3 InChlKey
KJADKKWYZYXHBB-RFYKXYJISA-N
4.4 Canonical SMILES
CC1(OC2COC3(C(C2O1)OC(O3)(C)C)COS(=O)(=O)N)C
4.5 lsomeric SMILES
[2H]C([2H])([2H])C1(O[C@@H]2CO[C@@]3([C@H]([C@@H]2O1)OC(O3)(C([2H])([2H])[2H])C([2H])([2H])[2H])COS(=O)(=O)N)C([2H])([2H])[2H]
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
