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
3.4330 1.8092 0.0030 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.0010 -2.5125 -0.3744 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1457 -0.5604 1.4706 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2538 -1.9764 -0.0271 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0232 0.9332 -1.0691 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0448 1.1766 1.0298 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3733 0.6140 0.3641 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6946 3.0503 -0.1430 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5261 1.7223 0.9543 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0475 1.3696 -1.5362 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7815 -1.1380 -0.7259 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0283 -0.3362 -0.4116 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4553 -0.7839 0.0910 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1724 0.0423 1.0467 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8495 0.4276 1.6965 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3124 -3.0506 -0.1686 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9270 1.7346 -0.2910 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2637 0.3742 -0.4826 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3035 -3.8913 1.1015 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7116 -3.8875 -1.3783 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3079 1.7271 -0.9433 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3848 3.1555 -0.2064 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5639 -1.1068 -1.8013 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9205 -0.8799 -0.7480 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6327 -0.7748 1.6133 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4875 1.4081 1.3735 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9942 0.5178 2.7791 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6659 1.2880 -0.5486 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6261 0.1195 -1.4846 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2989 -4.2918 1.3200 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0014 -3.2869 1.9641 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4094 -4.7190 1.0248 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0001 -4.7018 -1.5504 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7258 -3.2730 -2.2856 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7164 -4.3060 -1.2577 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7169 0.7114 -0.9839 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2622 2.0987 -1.9723 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0186 2.3341 -0.3723 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0226 3.7877 0.4201 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2968 3.6057 -1.2008 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3838 3.1674 0.2367 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5852 0.4948 -1.5859 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4181 1.4921 -2.3395 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
4. 国际命名与标识
4.1 IUPAC Name
[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-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
4.3 InChlKey
KJADKKWYZYXHBB-XBWDGYHZSA-N
4.4 Canonical SMILES
CC1(OC2COC3(C(C2O1)OC(O3)(C)C)COS(=O)(=O)N)C
4.5 lsomeric SMILES
CC1(O[C@@H]2CO[C@@]3([C@H]([C@@H]2O1)OC(O3)(C)C)COS(=O)(=O)N)C
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
