3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 1 0 0 0 0 0999 V2000
3.2498 1.7064 0.2742 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.2686 -2.4917 -0.3912 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1829 -0.5784 1.5298 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9748 -2.0187 0.0941 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1534 0.9832 -1.1280 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2928 1.2468 0.9069 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1384 0.5387 0.5656 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2849 1.6149 1.2884 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5321 2.9556 0.0924 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9517 1.2607 -1.2336 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9911 -1.1224 -0.7216 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2325 -0.2880 -0.4787 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2032 -0.8052 0.1702 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4540 0.0890 0.9703 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1628 0.4357 1.7005 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0150 -3.0662 -0.1095 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0805 1.8062 -0.4015 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0758 0.3324 -0.3477 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0933 -3.9110 1.1533 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4636 -3.9094 -1.2973 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4192 1.8388 -1.1357 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5061 3.2114 -0.2769 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9479 0.1713 -1.2240 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7083 -1.0932 -1.7818 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1172 -0.8059 -0.8710 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9695 -0.7172 1.5039 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7555 1.4070 1.4049 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3700 0.5259 2.7730 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5074 1.2619 -0.4454 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4895 0.0695 -1.3271 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8758 -4.3393 1.4293 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4305 -3.3018 1.9993 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8224 -4.7187 1.0295 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2580 -4.7033 -1.5164 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5492 -3.2921 -2.1989 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4475 -4.3555 -1.1187 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1463 2.4629 -0.6054 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3014 2.2126 -2.1582 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8523 0.8348 -1.2062 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5336 3.1943 0.2257 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3461 3.6626 -1.2618 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1631 3.8585 0.3134 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3155 1.2323 -2.0408 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7538 0.3814 -0.5171 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3840 0.0848 -2.2234 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4633 -0.7767 -0.9768 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 23 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 24 1 0 0 0 0
12 14 1 0 0 0 0
12 25 1 0 0 0 0
13 18 1 0 0 0 0
14 15 1 0 0 0 0
14 26 1 0 0 0 0
15 27 1 0 0 0 0
15 28 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 29 1 0 0 0 0
18 30 1 0 0 0 0
19 31 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
23 46 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 N-methylsulfamate
4.2 InChl
InChI=1S/C13H23NO8S/c1-11(2)19-8-6-17-13(7-18-23(15,16)14-5)10(9(8)20-11)21-12(3,4)22-13/h8-10,14H,6-7H2,1-5H3/t8-,9-,10+,13+/m1/s1
4.3 InChlKey
LDHJVCCWWXVXBN-DNJQJEMRSA-N
4.4 Canonical SMILES
CC1(OC2COC3(C(C2O1)OC(O3)(C)C)COS(=O)(=O)NC)C
4.5 lsomeric SMILES
CC1(O[C@@H]2CO[C@@]3([C@H]([C@@H]2O1)OC(O3)(C)C)COS(=O)(=O)NC)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
