3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 69 0 1 0 0 0 0 0999 V2000
-2.6767 -3.6143 1.2895 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4490 -1.5362 -1.9375 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9623 -1.5087 0.2462 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2228 2.4506 1.0760 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4516 0.4308 -2.6008 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5185 2.2679 1.1105 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1995 2.5953 -1.8528 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8926 -3.7413 0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3363 2.7499 1.0307 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3157 -0.2263 0.1373 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8227 0.1325 0.4092 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9195 -1.1180 1.3022 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1495 -2.2711 -0.0039 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1090 -1.1830 0.1218 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9697 -2.3825 1.2935 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0520 -1.3758 -0.7996 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1731 1.2572 -0.3906 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1844 0.8873 -0.4061 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0654 -0.0266 -0.3931 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1933 -1.2679 -0.2126 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3160 1.2909 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8862 -0.4299 2.6782 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3966 -1.4967 1.0318 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2743 -0.2659 0.5460 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8705 -2.5751 -0.4945 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4973 0.0740 -1.8779 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4246 1.9360 0.6744 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5622 1.4391 -1.6834 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3086 -2.6592 -0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2633 0.8417 0.5218 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3728 0.9745 -0.3470 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2849 1.9466 1.3406 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2896 3.4575 2.0909 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8578 0.7954 -3.8509 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9932 2.1512 0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6754 0.3672 1.4671 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8878 -3.1890 -0.5278 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3084 -2.3913 2.1688 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5349 2.2604 -0.1927 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2055 1.0691 -1.4651 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1732 0.5206 -0.7092 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7875 2.1541 -0.5075 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3888 1.4737 1.0600 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5515 0.4334 2.7360 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8879 -0.1150 2.9880 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2299 -1.1322 3.4486 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0510 -0.6194 1.0616 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7680 -2.1903 1.7954 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5272 -1.9797 0.0580 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9197 -0.3722 1.5822 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3421 -3.3955 0.0042 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8628 -2.7620 -1.5742 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0192 -4.3294 1.2463 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0231 1.0126 -2.0843 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1647 -0.7405 -2.1788 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6285 0.0410 -2.5459 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6866 0.3018 -1.1325 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6593 2.2918 2.1511 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7429 3.0503 2.9995 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8543 4.3220 1.7293 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2690 3.7753 2.3202 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8394 1.1657 -3.7029 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4719 1.5486 -4.3535 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8157 -0.0975 -4.4804 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8647 2.6743 -0.3628 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 53 1 0 0 0 0
2 16 2 0 0 0 0
3 24 1 0 0 0 0
3 29 1 0 0 0 0
4 27 1 0 0 0 0
4 33 1 0 0 0 0
5 28 1 0 0 0 0
5 34 1 0 0 0 0
6 27 2 0 0 0 0
7 28 2 0 0 0 0
8 29 2 0 0 0 0
9 32 1 0 0 0 0
9 35 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 16 1 0 0 0 0
10 18 1 0 0 0 0
11 14 1 0 0 0 0
11 17 1 0 0 0 0
11 36 1 0 0 0 0
12 15 1 0 0 0 0
12 22 1 0 0 0 0
12 23 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
13 37 1 0 0 0 0
14 20 2 0 0 0 0
15 38 1 0 0 0 0
17 21 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 27 1 0 0 0 0
18 28 1 0 0 0 0
18 41 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
19 24 1 0 0 0 0
19 26 1 0 0 0 0
20 25 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
24 30 1 0 0 0 0
24 50 1 0 0 0 0
25 29 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
26 56 1 0 0 0 0
30 31 1 0 0 0 0
30 32 2 0 0 0 0
31 35 2 0 0 0 0
31 57 1 0 0 0 0
32 58 1 0 0 0 0
33 59 1 0 0 0 0
33 60 1 0 0 0 0
33 61 1 0 0 0 0
34 62 1 0 0 0 0
34 63 1 0 0 0 0
34 64 1 0 0 0 0
35 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
dimethyl 2-[(1S,7R,8R,11R,12S,14S)-7-(furan-3-yl)-14-hydroxy-8,13,13-trimethyl-5,15-dioxo-6-oxatetracyclo[10.2.1.02,11.03,8]pentadec-2-en-12-yl]propanedioate
4.2 InChl
InChI=1S/C26H30O9/c1-24(2)19(28)17-16-13(26(24,20(17)29)18(22(30)32-4)23(31)33-5)6-8-25(3)14(16)10-15(27)35-21(25)12-7-9-34-11-12/h7,9,11,13,17-19,21,28H,6,8,10H2,1-5H3/t13-,17+,19+,21+,25-,26-/m1/s1
4.3 InChlKey
NBHNPRZFHNZXDC-ZDSMSUBFSA-N
4.4 Canonical SMILES
C[C@@]12CC[C@@H]3C(=C1CC(=O)O[C@H]2C4=COC=C4)[C@H]5[C@@H](C([C@@]3(C5=O)C(C(=O)OC)C(=O)OC)(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
