3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 53 0 0 0 0 0 0 0999 V2000
4.7415 -1.2740 0.0104 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6415 -1.5487 -0.0080 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0434 -1.1870 -0.0023 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6450 2.8411 -0.0035 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3731 -2.5313 0.0031 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0478 2.9020 -0.0019 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0416 -0.6465 -0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9761 -0.9984 0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2692 0.8707 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2334 0.9441 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6838 0.6907 -0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6217 -0.4907 0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6544 0.9055 0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5694 -0.7012 -0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2009 -0.4485 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1552 -0.5174 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5274 1.4806 -0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0404 1.6798 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3978 -1.1664 0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0702 0.5091 -0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0474 0.8638 0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4538 1.6265 0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3081 -1.3042 -0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0000 1.3061 -0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9323 1.5969 0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7456 -1.1433 -1.2735 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7826 -1.1649 1.2328 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6809 -1.5536 -1.2392 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6547 -1.5410 1.2674 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0595 0.9603 -0.0036 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0084 1.3725 0.0109 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4768 2.7140 0.0081 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2250 -2.3887 -0.0051 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1124 2.3833 -0.0127 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9652 2.6798 0.0241 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7761 -0.7774 -1.3419 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7666 -2.2391 -1.3047 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2055 -0.8205 -2.1717 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8148 -0.8004 1.2771 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2693 -0.8572 2.1519 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8038 -2.2610 1.2448 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1829 -1.2126 -2.1550 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6384 -2.6491 -1.2557 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7324 -1.2495 -1.2860 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6119 -2.6362 1.2941 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1378 -1.1910 2.1691 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7050 -1.2360 1.3332 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7756 3.2682 -0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2907 -2.8548 0.0051 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 12 1 0 0 0 0
2 8 1 0 0 0 0
2 14 1 0 0 0 0
3 15 1 0 0 0 0
3 16 1 0 0 0 0
4 17 1 0 0 0 0
4 48 1 0 0 0 0
5 19 1 0 0 0 0
5 49 1 0 0 0 0
6 18 2 0 0 0 0
7 21 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 20 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 16 1 0 0 0 0
9 17 2 0 0 0 0
9 18 1 0 0 0 0
10 15 2 0 0 0 0
10 18 1 0 0 0 0
10 22 1 0 0 0 0
11 14 2 0 0 0 0
11 17 1 0 0 0 0
11 24 1 0 0 0 0
12 13 1 0 0 0 0
12 19 2 0 0 0 0
13 22 2 0 0 0 0
13 25 1 0 0 0 0
14 23 1 0 0 0 0
15 19 1 0 0 0 0
16 23 2 0 0 0 0
20 24 2 0 0 0 0
20 30 1 0 0 0 0
21 25 2 0 0 0 0
21 31 1 0 0 0 0
22 32 1 0 0 0 0
23 33 1 0 0 0 0
24 34 1 0 0 0 0
25 35 1 0 0 0 0
26 36 1 0 0 0 0
26 37 1 0 0 0 0
26 38 1 0 0 0 0
27 39 1 0 0 0 0
27 40 1 0 0 0 0
27 41 1 0 0 0 0
28 42 1 0 0 0 0
28 43 1 0 0 0 0
28 44 1 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
4. 国际命名与标识
4.1 IUPAC Name
4,15-dihydroxy-7,7,19,19-tetramethyl-2,6,20-trioxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,14,16(21),17-octaen-13-one
4.2 InChl
InChI=1S/C23H20O6/c1-22(2)8-6-12-14(28-22)10-15-16(17(12)24)18(25)13-9-11-5-7-23(3,4)29-20(11)19(26)21(13)27-15/h5-10,24,26H,1-4H3
4.3 InChlKey
ZMJXZBDITYZMTK-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(C=CC2=CC3=C(C(=C2O1)O)OC4=CC5=C(C=CC(O5)(C)C)C(=C4C3=O)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