3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 59 0 1 0 0 0 0 0999 V2000
2.7693 -1.8611 0.2163 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9797 -1.3422 -0.0614 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3653 2.1108 -0.8080 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8484 2.5697 0.0706 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0217 4.6823 0.0825 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3272 0.0007 -0.1510 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2111 1.0261 0.1065 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0232 -1.2934 0.6123 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8375 0.3861 0.0599 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6980 -1.0058 0.1134 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6633 1.1650 0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6298 0.6213 -0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4224 -1.5980 0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7274 -0.7863 -0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5279 -0.2939 -1.6485 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7713 1.5684 -0.0756 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1438 -2.7284 -0.4122 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1937 1.0917 -0.1688 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0756 -1.1523 2.1343 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2665 -3.0523 0.0872 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9365 -3.5807 -0.1413 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8030 0.8139 1.2170 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5399 2.8892 -0.0423 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5162 -2.7947 -1.8977 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3188 -3.2315 0.4352 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0361 2.0706 -0.9861 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1971 3.4704 0.0423 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2206 0.2544 1.2025 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2759 0.4225 0.2072 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3323 1.4413 1.1153 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7843 -2.0365 0.3427 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6093 -0.6471 -2.1274 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2967 -1.0614 -1.7893 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8643 0.5998 -2.1843 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2548 0.1933 -0.7856 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2851 -0.5012 2.5198 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0429 -0.7578 2.4597 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9234 -2.1298 2.6054 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1205 -3.6931 0.2707 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0459 -4.6619 -0.1525 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2419 2.5022 -0.6523 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8056 1.7370 1.8115 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1687 0.1063 1.7649 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3314 3.6298 -0.0448 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7286 -3.8199 -2.2202 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7085 -2.3986 -2.5247 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3976 -2.1771 -2.1067 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5406 -4.2873 0.2434 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1106 -3.1109 1.5051 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2255 -2.6537 0.2286 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3300 2.9578 -0.4143 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9704 1.5895 -1.3011 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5323 2.3874 -1.9071 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2909 -0.6285 0.5623 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9355 0.9991 0.8397 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5239 -0.0308 2.2149 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 10 1 0 0 0 0
2 14 1 0 0 0 0
2 17 1 0 0 0 0
3 7 1 0 0 0 0
3 41 1 0 0 0 0
4 11 1 0 0 0 0
4 27 1 0 0 0 0
5 27 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 15 1 0 0 0 0
6 29 1 0 0 0 0
7 9 1 0 0 0 0
7 30 1 0 0 0 0
8 19 1 0 0 0 0
8 31 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
10 13 1 0 0 0 0
11 12 2 0 0 0 0
12 14 1 0 0 0 0
12 16 1 0 0 0 0
13 14 2 0 0 0 0
13 20 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 18 1 0 0 0 0
16 23 2 0 0 0 0
17 21 1 0 0 0 0
17 24 1 0 0 0 0
17 25 1 0 0 0 0
18 22 1 0 0 0 0
18 26 1 0 0 0 0
18 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
20 21 2 0 0 0 0
20 39 1 0 0 0 0
21 40 1 0 0 0 0
22 28 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
23 27 1 0 0 0 0
23 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
28 54 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(16R,17S,18R)-6-[(2R)-butan-2-yl]-18-hydroxy-10,10,16,17-tetramethyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaen-4-one
4.2 InChl
InChI=1S/C23H28O5/c1-7-11(2)15-10-16(24)27-22-17(15)21-14(8-9-23(5,6)28-21)20-18(22)19(25)12(3)13(4)26-20/h8-13,19,25H,7H2,1-6H3/t11-,12-,13-,19-/m1/s1
4.3 InChlKey
BADMIAYRIGHKSL-BLLFTHONSA-N
4.4 Canonical SMILES
CC[C@@H](C)C1=CC(=O)OC2=C1C3=C(C=CC(O3)(C)C)C4=C2[C@@H]([C@@H]([C@H](O4)C)C)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
