3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 72 0 1 0 0 0 0 0999 V2000
0.6799 -2.9700 2.6578 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5848 -1.2856 -0.8579 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6448 1.8862 -1.4394 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3237 -2.8150 1.5307 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7610 1.1816 -3.3991 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4508 4.3299 1.9582 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8521 -1.6281 -2.7590 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1246 2.5241 1.1521 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0932 -1.6024 0.5264 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9494 -0.5744 -0.2888 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4013 -2.6512 -0.3957 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0298 0.0847 -1.3580 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6637 -3.7271 0.4347 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8236 -2.3009 1.7032 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5166 -1.9667 -1.4500 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3224 -0.9441 -2.2592 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9905 -3.4468 2.3050 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6837 -4.4960 1.2603 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4788 0.5479 0.6443 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1730 -1.2611 -0.9545 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1468 -3.1336 1.5679 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4592 1.9398 -0.0096 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8272 1.0865 -2.1787 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4731 2.8339 0.5952 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7059 -1.1912 -1.6285 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8118 3.0139 0.1722 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3029 3.6561 1.6847 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7316 -0.4589 -0.8515 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3640 3.9333 1.0334 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9363 -0.2337 -1.3948 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0333 0.4894 -0.7276 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0342 0.6286 0.6604 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0710 1.0342 -1.4838 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0729 1.3126 1.2919 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1099 1.7180 -0.8521 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1108 1.8573 0.5357 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0628 2.6289 2.5738 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2903 -1.0085 0.9907 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1829 -3.1867 -0.9514 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2395 0.6626 -0.8574 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0631 -4.4056 -0.1768 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7883 -2.7074 1.3853 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0215 -1.5607 2.4869 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1539 -2.7500 -2.1289 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6590 -0.4087 -2.9503 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0547 -1.4668 -2.8862 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4771 -3.8753 3.1862 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2120 -5.3723 1.7228 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5606 -4.8291 0.6973 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4906 0.2918 0.9874 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8793 0.6139 1.5621 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8863 -2.0441 -1.6607 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8338 -1.7178 -0.2113 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7898 -0.5441 -1.5069 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4715 2.3944 0.1524 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3175 2.5345 -0.6539 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4718 3.8655 2.3426 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4477 -0.1135 0.1357 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3416 4.3850 1.1183 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1561 -0.5820 -2.4014 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2579 0.2034 1.2900 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0861 0.9365 -2.5666 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0140 1.3801 2.3729 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9156 2.1403 -1.4464 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9464 3.1899 2.8952 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1862 3.2003 2.8976 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1173 1.6452 3.0525 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 21 1 0 0 0 0
2 15 1 0 0 0 0
2 25 1 0 0 0 0
3 22 1 0 0 0 0
3 23 1 0 0 0 0
4 21 2 0 0 0 0
5 23 2 0 0 0 0
6 27 1 0 0 0 0
6 29 1 0 0 0 0
7 25 2 0 0 0 0
8 36 1 0 0 0 0
8 37 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 38 1 0 0 0 0
10 12 1 0 0 0 0
10 19 1 0 0 0 0
10 20 1 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
11 39 1 0 0 0 0
12 16 1 0 0 0 0
12 23 1 0 0 0 0
12 40 1 0 0 0 0
13 18 1 0 0 0 0
13 21 1 0 0 0 0
13 41 1 0 0 0 0
14 17 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 16 1 0 0 0 0
15 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 18 1 0 0 0 0
17 47 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 22 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
22 24 1 0 0 0 0
22 55 1 0 0 0 0
24 26 1 0 0 0 0
24 27 2 0 0 0 0
25 28 1 0 0 0 0
26 29 2 0 0 0 0
26 56 1 0 0 0 0
27 57 1 0 0 0 0
28 30 2 0 0 0 0
28 58 1 0 0 0 0
29 59 1 0 0 0 0
30 31 1 0 0 0 0
30 60 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
32 34 1 0 0 0 0
32 61 1 0 0 0 0
33 35 2 0 0 0 0
33 62 1 0 0 0 0
34 36 2 0 0 0 0
34 63 1 0 0 0 0
35 36 1 0 0 0 0
35 64 1 0 0 0 0
37 65 1 0 0 0 0
37 66 1 0 0 0 0
37 67 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,2S,3S,5S,8S,10S,11R,13R)-8-(furan-3-yl)-10-methyl-6,15-dioxo-7,14-dioxatetracyclo[11.2.1.02,11.05,10]hexadecan-3-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate
4.2 InChl
InChI=1S/C29H30O8/c1-29-14-24(17-9-10-34-15-17)37-28(32)22(29)13-23(26-20-11-19(12-21(26)29)35-27(20)31)36-25(30)8-5-16-3-6-18(33-2)7-4-16/h3-10,15,19-24,26H,11-14H2,1-2H3/b8-5+/t19-,20+,21+,22+,23-,24-,26+,29-/m0/s1
4.3 InChlKey
NFXKFVAWBBOWIJ-WBQZIMCXSA-N
4.4 Canonical SMILES
CC12CC(OC(=O)C1CC(C3C2CC4CC3C(=O)O4)OC(=O)C=CC5=CC=C(C=C5)OC)C6=COC=C6
4.5 lsomeric SMILES
C[C@@]12C[C@H](OC(=O)[C@H]1C[C@@H]([C@H]3[C@H]2C[C@@H]4C[C@H]3C(=O)O4)OC(=O)/C=C/C5=CC=C(C=C5)OC)C6=COC=C6
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
