3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 54 0 0 0 0 0 0 0999 V2000
-5.4262 0.7616 -0.0114 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1112 -1.3939 0.0926 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2793 -2.6510 -0.2966 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5661 3.3830 -0.5159 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7043 2.1760 -0.5760 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4531 1.7997 0.3853 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5817 -0.7117 0.0252 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1243 -0.4884 0.1608 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2691 -0.3810 0.0511 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8701 -0.2561 -0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2850 0.9954 -0.2132 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9568 -0.1422 -0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0607 0.7660 -0.0695 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2645 -1.2836 0.0958 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2542 -1.7124 0.2993 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1825 1.1048 -0.2975 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4260 -0.2419 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9215 -1.6690 0.2496 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0823 2.1353 -0.3341 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9679 -2.5970 0.2783 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4685 2.0175 -0.2601 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9814 -0.3321 1.4226 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0332 -0.6490 -1.0636 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0186 -1.5080 -0.1295 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2715 0.8600 0.1950 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4077 -1.6630 -0.1424 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6617 0.7047 0.2039 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2294 -0.5535 0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8023 2.1307 1.7275 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2466 -0.6010 -1.2320 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7414 -2.6735 0.4449 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3332 -2.5727 0.3530 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0364 -2.8470 1.3440 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3904 -3.3928 -0.2055 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0924 2.9040 -0.3513 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3507 -0.1715 2.3054 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6326 0.5466 1.3460 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6098 -1.2110 1.6043 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6856 0.2241 -1.1829 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4403 -0.7178 -1.9837 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6635 -1.5423 -0.9932 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8711 1.8579 0.3478 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8451 -2.6499 -0.2717 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5988 3.3638 -0.4602 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3603 1.3127 2.1938 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9051 2.3554 2.3130 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4379 3.0201 1.7068 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0900 0.3922 -1.6646 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8913 -1.3724 -1.9226 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3178 -0.7456 -1.0669 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 13 1 0 0 0 0
2 10 1 0 0 0 0
2 14 1 0 0 0 0
3 20 1 0 0 0 0
3 24 1 0 0 0 0
4 19 1 0 0 0 0
4 44 1 0 0 0 0
5 16 2 0 0 0 0
6 27 1 0 0 0 0
6 29 1 0 0 0 0
7 28 1 0 0 0 0
7 30 1 0 0 0 0
8 15 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 10 1 0 0 0 0
9 13 2 0 0 0 0
9 18 1 0 0 0 0
10 11 2 0 0 0 0
11 16 1 0 0 0 0
11 19 1 0 0 0 0
12 14 2 0 0 0 0
12 16 1 0 0 0 0
12 17 1 0 0 0 0
13 21 1 0 0 0 0
14 20 1 0 0 0 0
15 18 2 0 0 0 0
15 31 1 0 0 0 0
17 24 1 0 0 0 0
17 25 2 0 0 0 0
18 32 1 0 0 0 0
19 21 2 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
21 35 1 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
24 26 2 0 0 0 0
25 27 1 0 0 0 0
25 42 1 0 0 0 0
26 28 1 0 0 0 0
26 43 1 0 0 0 0
27 28 2 0 0 0 0
29 45 1 0 0 0 0
29 46 1 0 0 0 0
29 47 1 0 0 0 0
30 48 1 0 0 0 0
30 49 1 0 0 0 0
30 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
11-hydroxy-17,18-dimethoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4(9),5,10,15,17,19-octaen-13-one
4.2 InChl
InChI=1S/C23H20O7/c1-23(2)6-5-11-15(30-23)8-13(24)20-21(25)19-12-7-16(26-3)17(27-4)9-14(12)28-10-18(19)29-22(11)20/h5-9,24H,10H2,1-4H3
4.3 InChlKey
HDDUSYQWBVKRGV-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(C=CC2=C(O1)C=C(C3=C2OC4=C(C3=O)C5=CC(=C(C=C5OC4)OC)OC)O)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
