3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 54 0 1 0 0 0 0 0999 V2000
1.5882 0.5785 -1.3567 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7487 -2.1541 -0.8401 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9434 -2.7526 -0.6435 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4462 -0.9679 0.6861 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6040 -0.4527 0.8183 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0882 1.5404 0.2953 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2793 1.0837 0.9688 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2296 1.0659 -1.1916 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9066 -1.0805 -0.3952 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0847 -0.8547 0.6012 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7036 -0.1049 -1.5511 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3290 0.8968 0.9422 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4301 2.0191 0.5145 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0199 0.2005 0.0446 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3542 0.8729 -0.1798 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1778 -1.2128 2.1115 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8244 1.4976 0.7942 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2739 3.0754 0.4688 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0708 2.1543 -2.2636 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0091 -2.0230 -0.3460 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4702 -0.1040 0.0528 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4868 -1.4770 -0.2904 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6845 0.1566 0.6441 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7100 -1.9575 0.1154 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1728 1.2788 2.0466 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0547 -1.5299 -0.1247 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5178 -1.2266 1.5395 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3005 -0.6616 -2.4082 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6794 0.2687 -1.8835 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1457 -0.1284 1.2518 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6930 1.4300 1.8277 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3554 2.2231 -0.5583 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3323 2.9866 1.0220 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0586 -0.1356 0.1534 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8645 0.3495 -1.0309 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7913 1.8682 -0.3265 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1252 -1.0933 2.3651 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7525 -0.8544 2.9741 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3581 -2.2908 2.0209 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4663 3.6557 -0.0898 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1839 3.3554 1.5251 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2578 3.4177 0.1318 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5649 2.2323 0.4583 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9740 1.3549 1.8709 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8386 2.9296 -2.1675 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2111 1.7287 -3.2650 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9150 2.6256 -2.2360 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7070 -2.0499 -0.7718 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1372 1.0422 1.0664 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1837 -2.9273 0.0733 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 15 1 0 0 0 0
2 9 1 0 0 0 0
2 20 1 0 0 0 0
3 20 2 0 0 0 0
4 23 1 0 0 0 0
4 24 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 16 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 18 1 0 0 0 0
7 13 1 0 0 0 0
7 25 1 0 0 0 0
8 11 1 0 0 0 0
8 19 1 0 0 0 0
9 11 1 0 0 0 0
9 26 1 0 0 0 0
10 14 1 0 0 0 0
10 20 1 0 0 0 0
10 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 15 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 17 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 17 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 21 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
21 22 1 0 0 0 0
21 23 2 0 0 0 0
22 24 2 0 0 0 0
22 48 1 0 0 0 0
23 49 1 0 0 0 0
24 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2R,4S,6S,8S,11R,15S)-4-(furan-3-yl)-2,6,15-trimethyl-5,9-dioxatetracyclo[6.6.1.02,6.011,15]pentadecan-10-one
4.2 InChl
InChI=1S/C20H26O4/c1-18-9-14(12-7-8-22-11-12)24-19(18,2)10-16-20(3)13(17(21)23-16)5-4-6-15(18)20/h7-8,11,13-16H,4-6,9-10H2,1-3H3/t13-,14-,15+,16-,18+,19-,20+/m0/s1
4.3 InChlKey
DCPVGIYAMVTELY-XVLAHQNTSA-N
4.4 Canonical SMILES
C[C@]12C[C@H](O[C@]1(C[C@H]3[C@]4([C@@H]2CCC[C@H]4C(=O)O3)C)C)C5=COC=C5
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
