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
5.1122 0.5139 -0.2161 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8742 1.1552 -0.0033 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2296 1.8393 0.1482 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9490 -2.6751 0.0166 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5222 -2.1564 0.2546 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3062 3.0569 -0.0623 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6227 -0.8125 0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0510 0.3205 -0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8050 -0.3137 -0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4383 0.0336 0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0439 -0.4465 0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7606 0.7194 -0.1172 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4395 -0.8122 -0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6403 0.5688 0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2466 0.9264 0.0898 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0653 1.3860 0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3346 -0.9580 0.1078 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6197 -1.9088 -0.2168 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1351 -1.3216 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3066 -1.6767 -0.2923 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8046 -1.1696 -0.0784 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5460 1.4364 0.0668 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5833 -1.7068 -0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3767 2.0599 -0.0487 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7927 -0.9817 -0.9608 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1440 -0.8704 1.4569 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0322 2.3921 0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8105 0.7262 -1.3245 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8855 0.6754 1.1806 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9807 -2.9286 -0.3226 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6400 -2.5024 -0.4932 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6673 -1.8301 -0.1243 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7069 2.5120 0.0871 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4733 -2.7825 -0.0938 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4490 -0.9055 -1.9995 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5341 -0.1857 -0.8232 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2973 -1.9461 -0.8352 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3326 -0.7092 2.1767 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6152 -1.8334 1.6826 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8772 -0.0756 1.6378 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7344 3.4370 0.0858 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2117 0.5213 -2.2203 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0137 1.8036 -1.3304 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7643 0.1959 -1.4201 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8425 0.1424 1.1975 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0904 1.7518 1.2178 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3409 0.4339 2.1015 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6287 -3.0990 0.5653 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1883 2.6509 -0.1230 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 19 1 0 0 0 0
4 48 1 0 0 0 0
5 17 2 0 0 0 0
6 24 1 0 0 0 0
6 49 1 0 0 0 0
7 18 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 21 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 10 1 0 0 0 0
9 12 2 0 0 0 0
9 20 1 0 0 0 0
10 16 2 0 0 0 0
10 17 1 0 0 0 0
11 15 1 0 0 0 0
11 17 1 0 0 0 0
11 19 2 0 0 0 0
12 24 1 0 0 0 0
13 14 2 0 0 0 0
13 19 1 0 0 0 0
13 23 1 0 0 0 0
14 22 1 0 0 0 0
15 22 2 0 0 0 0
16 27 1 0 0 0 0
18 20 2 0 0 0 0
18 30 1 0 0 0 0
20 31 1 0 0 0 0
21 23 2 0 0 0 0
21 32 1 0 0 0 0
22 33 1 0 0 0 0
23 34 1 0 0 0 0
24 27 2 0 0 0 0
25 35 1 0 0 0 0
25 36 1 0 0 0 0
25 37 1 0 0 0 0
26 38 1 0 0 0 0
26 39 1 0 0 0 0
26 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
10,22-dihydroxy-7,7,18,18-tetramethyl-8,13,17-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),5,10,14,16(21),19-octaen-2-one
4.2 InChl
InChI=1S/C23H20O6/c1-22(2)7-5-11-14(28-22)10-16-18(19(11)25)20(26)17-12-6-8-23(3,4)29-21(12)13(24)9-15(17)27-16/h5-10,24-25H,1-4H3
4.3 InChlKey
CPBXNYZFGKIZDX-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(C=CC2=C(O1)C=C3C(=C2O)C(=O)C4=C(O3)C=C(C5=C4C=CC(O5)(C)C)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
