3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 62 0 1 0 0 0 0 0999 V2000
-0.9885 1.5989 0.4195 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4184 0.2627 -2.5626 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7548 1.9159 1.9845 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6038 -2.3032 -0.5678 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1622 0.1845 -1.4044 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2866 -2.2149 -1.3928 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1300 0.2251 -1.1789 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1490 0.9431 -0.2846 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2053 -1.2331 -0.6393 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6906 -1.3362 0.6342 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1741 0.9788 -0.8695 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2351 1.0706 0.9693 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1857 -1.1304 0.1643 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3488 -0.0389 -0.2414 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3809 0.0439 -0.8376 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7139 -1.4467 -0.3379 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1745 -0.2593 1.6384 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7266 0.6758 -0.4184 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2253 -0.9178 1.2905 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5598 2.3274 -0.8416 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5600 -2.7262 1.3067 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2649 0.1289 0.9685 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7822 0.4844 1.0918 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9593 2.1170 -0.8444 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3946 -0.8974 0.9317 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8280 1.5468 1.0217 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1339 -1.9455 -1.4020 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3436 1.7784 -1.5996 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5039 -0.3409 -1.8603 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8608 -2.0160 0.5801 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9310 -0.0619 2.4059 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6793 -0.6498 2.2037 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5290 0.0696 -0.8633 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8193 -1.0316 2.2988 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0432 -1.6454 1.2102 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0573 2.9664 -0.1135 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6784 2.9002 -1.1537 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1906 2.2646 -1.7331 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6834 -3.5345 0.5777 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3186 -2.8592 2.0853 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4082 -2.8750 1.7935 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7170 -0.0449 1.8995 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8027 0.5698 1.4790 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1678 1.2211 1.6195 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2934 -0.2102 -3.0264 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2987 1.7234 2.8204 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5165 -2.1670 -0.8746 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6548 -0.6313 -1.5950 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8511 -3.0844 -1.3903 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2596 2.8085 -0.3655 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9709 2.4353 -0.5700 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8583 2.2209 -1.9294 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0642 -0.7463 0.0785 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0327 -1.9285 0.9051 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0099 -0.8076 1.8349 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1942 1.9076 0.0561 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6881 1.5755 1.7029 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1215 2.2599 1.4457 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 7 1 0 0 0 0
2 45 1 0 0 0 0
3 12 1 0 0 0 0
3 46 1 0 0 0 0
4 13 1 0 0 0 0
4 47 1 0 0 0 0
5 14 1 0 0 0 0
5 48 1 0 0 0 0
6 16 1 0 0 0 0
6 49 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
8 12 1 0 0 0 0
8 14 1 0 0 0 0
8 20 1 0 0 0 0
9 10 1 0 0 0 0
9 16 1 0 0 0 0
9 27 1 0 0 0 0
10 13 1 0 0 0 0
10 17 1 0 0 0 0
10 21 1 0 0 0 0
11 15 1 0 0 0 0
11 28 1 0 0 0 0
12 17 1 0 0 0 0
13 15 1 0 0 0 0
13 19 1 0 0 0 0
14 16 1 0 0 0 0
14 22 1 0 0 0 0
15 18 1 0 0 0 0
15 29 1 0 0 0 0
16 30 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
18 23 1 0 0 0 0
18 24 1 0 0 0 0
18 33 1 0 0 0 0
19 23 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
22 25 1 0 0 0 0
22 26 1 0 0 0 0
22 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
26 56 1 0 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2S,3R,6R,7R,9S,10S,11S,12R,13R,14S)-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.02,6.07,13.010,14]pentadecane-6,9,11,12,14-pentol
4.2 InChl
InChI=1S/C20H32O6/c1-9(2)19(24)13(21)12-15(4)8-18(23)16(19,5)20(12,25)14(26-18)11-10(3)6-7-17(11,15)22/h9-14,21-25H,6-8H2,1-5H3/t10-,11+,12+,13-,14-,15-,16+,17-,18+,19-,20-/m1/s1
4.3 InChlKey
HMPXQDVZEWENGB-FATXEXJGSA-N
4.4 Canonical SMILES
CC1CCC2(C1C3C4(C5C2(CC(C4(C(C5O)(C(C)C)O)C)(O3)O)C)O)O
4.5 lsomeric SMILES
C[C@@H]1CC[C@]2([C@@H]1[C@@H]3[C@@]4([C@@H]5[C@]2(C[C@@]([C@]4([C@]([C@@H]5O)(C(C)C)O)C)(O3)O)C)O)O
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
