3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 65 0 1 0 0 0 0 0999 V2000
1.2557 -0.5453 1.3987 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0172 1.3409 1.7082 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0483 -0.0783 2.1074 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9680 0.5123 0.4105 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4827 -0.9044 0.2752 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4777 0.9914 0.4012 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9312 -0.5154 0.6880 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2819 1.2636 0.2662 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1567 -1.9362 -0.6122 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1229 1.8447 -0.7218 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2560 -1.2292 0.3535 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5022 0.3064 0.4865 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4704 -1.3886 -1.2747 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6691 1.6789 -0.7494 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6648 -0.9455 -1.0966 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6524 -0.9120 -0.4310 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3536 2.3098 1.4108 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5123 2.0107 -1.0502 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3459 -2.3949 -1.8423 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5104 -3.1822 0.2292 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2819 0.4248 -1.3860 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8882 3.3418 -0.3977 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5761 1.5532 -2.1233 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4248 -0.8066 1.3003 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1339 -2.7399 0.6495 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5101 -0.0582 1.5238 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4334 0.8884 0.4205 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2026 -0.6045 -1.9879 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8815 -2.1913 -1.9067 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0695 1.8242 0.2576 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0963 2.5212 -1.3154 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8167 -1.0659 -1.7649 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3928 -1.7013 -1.4221 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0384 -1.7503 0.1620 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4614 -0.6780 -1.1375 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2971 2.8670 1.3842 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5381 3.0355 1.3499 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2778 1.8300 2.3938 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5480 2.3660 -1.1227 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3299 1.3978 -1.9318 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8966 2.9060 -1.1313 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1487 -1.5666 -2.5274 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9048 -3.1428 -2.4206 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6017 -2.8678 -1.6146 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0073 -3.9473 -0.3782 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1820 -2.9353 1.0585 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6203 -3.6374 0.6713 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2931 0.5555 -2.4763 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3424 0.3977 -1.1016 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3816 3.6316 0.5374 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1657 3.5866 -0.2835 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2855 3.9858 -1.1913 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3311 0.5031 -2.2656 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2953 1.8380 -2.9005 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3163 2.1337 -2.3501 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5464 0.2700 1.4054 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3798 -1.2145 0.9467 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2762 -1.1905 2.3179 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1013 -3.2438 0.5323 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4417 -3.2703 0.0097 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7949 -2.9099 1.6788 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 5 1 0 0 0 0
2 3 1 0 0 0 0
2 6 1 0 0 0 0
3 7 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
7 11 1 0 0 0 0
8 12 1 0 0 0 0
8 17 1 0 0 0 0
8 18 1 0 0 0 0
9 13 1 0 0 0 0
9 19 1 0 0 0 0
9 20 1 0 0 0 0
10 14 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
11 15 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
12 16 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 16 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 21 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 21 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2R,8S,9S)-3,3,7,7,10,10,14,14-octamethyl-15,16,17-trioxapentacyclo[7.5.2.12,8.01,9.02,8]heptadecane
4.2 InChl
InChI=1S/C22H36O3/c1-15(2)11-9-12-16(3,4)20-19(15,23-20)21-17(5,6)13-10-14-18(7,8)22(20,21)25-24-21/h9-14H2,1-8H3/t19-,20+,21-,22+
4.3 InChlKey
RKFADFVDGZXURF-COPRSSIGSA-N
4.4 Canonical SMILES
CC1(CCCC([C@@]23[C@@]1(O2)[C@@]45[C@@]3(C(CCCC4(C)C)(C)C)OO5)(C)C)C
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
