3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 1 0 0 0 0 0999 V2000
4.7750 -0.6810 0.3707 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5162 -2.3735 -0.7921 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7051 -2.2501 -1.1707 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0849 -2.1036 1.1942 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7880 -1.9625 0.9073 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9390 0.1615 -0.4390 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7984 3.2772 0.4929 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4184 3.3597 -0.4858 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7723 2.0317 1.4107 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5661 2.1179 -1.3971 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4284 0.8141 0.7883 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3778 1.0042 -0.7668 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6799 -0.1787 0.0937 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7802 -0.0720 -0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8766 4.5268 1.3881 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3220 4.6033 -1.3877 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8278 0.6892 0.9045 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3555 -1.2881 -0.4580 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7803 1.0640 -0.8723 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6144 -1.0648 0.4760 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4417 -0.4109 0.3462 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7250 -1.3743 -0.3154 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0024 -0.9941 0.3558 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5856 0.0719 -0.3168 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8152 -1.9281 -0.3521 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5985 -2.0522 -2.5792 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9446 -1.9074 2.5967 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1117 -3.0800 0.0832 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7191 3.2609 -0.1064 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3324 3.4748 0.1131 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2477 1.8115 1.7471 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3182 2.2376 2.3423 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4137 1.7597 -1.7350 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0819 2.3919 -2.3282 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0514 4.6673 1.9522 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7008 4.4437 2.1054 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0679 5.4316 0.8044 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6166 4.6103 -1.9519 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3855 5.5290 -0.8090 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1497 4.6318 -2.1052 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4142 1.4414 1.4232 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2404 1.8992 -1.3973 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4599 -1.8046 -1.2299 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2486 -2.6970 0.2978 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1607 0.9672 -0.9366 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0068 -2.8633 -2.9929 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1080 -1.1006 -2.8064 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5884 -2.0828 -3.0450 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4366 -2.7808 3.0148 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3430 -1.0195 2.8142 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9262 -1.8167 3.0722 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7328 -3.7663 0.6653 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6765 -2.7586 -0.7975 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2033 -3.6071 -0.2255 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 25 1 0 0 0 0
2 22 1 0 0 0 0
2 25 1 0 0 0 0
3 18 1 0 0 0 0
3 26 1 0 0 0 0
4 20 1 0 0 0 0
4 27 1 0 0 0 0
5 23 1 0 0 0 0
5 28 1 0 0 0 0
6 24 1 0 0 0 0
6 45 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 15 1 0 0 0 0
7 29 1 0 0 0 0
8 10 1 0 0 0 0
8 16 1 0 0 0 0
8 30 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 12 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 13 1 0 0 0 0
11 17 2 0 0 0 0
12 14 1 0 0 0 0
12 19 2 0 0 0 0
13 14 1 0 0 0 0
13 18 2 0 0 0 0
14 20 2 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 21 1 0 0 0 0
17 41 1 0 0 0 0
18 22 1 0 0 0 0
19 24 1 0 0 0 0
19 42 1 0 0 0 0
20 23 1 0 0 0 0
21 22 2 0 0 0 0
23 24 2 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(9S,10S)-3,4,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-5-ol
4.2 InChl
InChI=1S/C22H26O6/c1-11-6-13-8-15(23)19(24-3)21(25-4)17(13)18-14(7-12(11)2)9-16-20(22(18)26-5)28-10-27-16/h8-9,11-12,23H,6-7,10H2,1-5H3/t11-,12-/m0/s1
4.3 InChlKey
BVMLGLOHSDNEJG-RYUDHWBXSA-N
4.4 Canonical SMILES
C[C@H]1CC2=CC(=C(C(=C2C3=C(C4=C(C=C3C[C@@H]1C)OCO4)OC)OC)OC)O
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
