3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 77 0 1 0 0 0 0 0999 V2000
-2.8411 4.4292 1.0864 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6596 -1.9402 1.8681 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3637 -1.2197 0.0569 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5153 1.3583 -2.4890 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0957 1.1693 -2.3123 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8097 6.2039 0.0704 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7184 -4.1374 2.5258 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6775 -4.0571 -1.9859 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2858 1.3484 -0.3816 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1590 0.1121 0.6821 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5984 0.1112 0.5387 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7023 1.0764 -0.4002 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4006 2.6996 0.3758 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8252 -1.2589 0.6093 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4955 1.2510 -1.2732 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7712 3.0003 0.9881 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9656 2.4766 0.1677 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2779 -2.2313 -0.4252 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0203 -1.1838 -0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1607 3.9391 -0.4806 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7735 -2.1772 -0.5260 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0365 1.2890 -1.0907 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7825 -3.5459 0.1730 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9369 5.0007 0.2382 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7097 -3.2874 1.6498 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0613 -3.2381 -1.3070 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9241 -2.5330 -0.0391 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2565 1.4118 -0.2435 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4450 -3.2052 -1.3167 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4326 -2.4209 -0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4743 1.3684 -0.8021 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1058 -2.4413 1.2158 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1500 -2.2964 -1.1953 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7384 1.4936 -0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4965 -2.3374 1.2476 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5406 -2.1925 -1.1637 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7642 1.2542 1.3179 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9098 1.8513 -0.7236 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2138 -2.2130 0.0577 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9612 1.3725 2.0243 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1067 1.9696 -0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1324 1.7302 1.3566 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4052 0.5059 1.6772 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1582 0.2626 1.5339 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5528 0.6874 -0.9652 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6776 2.7313 1.2025 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9084 -1.1273 0.4796 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8180 2.6040 2.0086 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1929 3.1748 -0.6490 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8577 2.4651 0.8057 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7046 -2.0485 -1.4177 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5585 3.8462 -1.4949 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1003 4.2035 -0.5113 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1837 -4.4225 -0.0794 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8294 -3.7245 -0.0942 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5957 -3.1190 0.8320 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1071 1.5311 0.8215 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8275 -4.2287 -1.3928 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6952 -2.6462 -2.2245 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5799 1.2568 -1.8786 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5579 -2.5336 2.1497 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6788 -2.2467 -2.1697 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0206 -2.3502 2.1987 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0994 -2.0871 -2.0891 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8834 0.9522 1.8767 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9084 2.0417 -1.7941 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2962 -2.1277 0.0827 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9830 1.1802 3.0930 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0190 2.2473 -0.5372 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0648 1.8203 1.9061 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 24 1 0 0 0 0
2 14 1 0 0 0 0
2 25 1 0 0 0 0
3 19 1 0 0 0 0
3 27 1 0 0 0 0
4 15 2 0 0 0 0
5 22 2 0 0 0 0
6 24 2 0 0 0 0
7 25 2 0 0 0 0
8 26 2 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
9 15 1 0 0 0 0
9 22 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
10 43 1 0 0 0 0
11 19 1 0 0 0 0
11 44 1 0 0 0 0
12 15 1 0 0 0 0
12 17 1 0 0 0 0
12 45 1 0 0 0 0
13 16 1 0 0 0 0
13 20 1 0 0 0 0
13 46 1 0 0 0 0
14 18 1 0 0 0 0
14 47 1 0 0 0 0
16 17 1 0 0 0 0
16 48 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
18 21 1 0 0 0 0
18 23 1 0 0 0 0
18 51 1 0 0 0 0
19 21 2 0 0 0 0
20 24 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 26 1 0 0 0 0
22 28 1 0 0 0 0
23 25 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
26 29 1 0 0 0 0
27 29 1 0 0 0 0
27 30 1 0 0 0 0
27 56 1 0 0 0 0
28 31 2 0 0 0 0
28 57 1 0 0 0 0
29 58 1 0 0 0 0
29 59 1 0 0 0 0
30 32 2 0 0 0 0
30 33 1 0 0 0 0
31 34 1 0 0 0 0
31 60 1 0 0 0 0
32 35 1 0 0 0 0
32 61 1 0 0 0 0
33 36 2 0 0 0 0
33 62 1 0 0 0 0
34 37 2 0 0 0 0
34 38 1 0 0 0 0
35 39 2 0 0 0 0
35 63 1 0 0 0 0
36 39 1 0 0 0 0
36 64 1 0 0 0 0
37 40 1 0 0 0 0
37 65 1 0 0 0 0
38 41 2 0 0 0 0
38 66 1 0 0 0 0
39 67 1 0 0 0 0
40 42 2 0 0 0 0
40 68 1 0 0 0 0
41 42 1 0 0 0 0
41 69 1 0 0 0 0
42 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2S,3S,7R,11S,14R,15S,16R,20S)-11-phenyl-15-[(E)-3-phenylprop-2-enoyl]-4,12,19-trioxahexacyclo[13.6.1.02,14.03,7.08,13.016,20]docos-8(13)-ene-5,9,18,22-tetrone
4.2 InChl
InChI=1S/C34H28O8/c35-22-16-23(18-9-5-2-6-10-18)41-32-28(22)19-14-26(37)42-31(19)29-20-13-24-21(15-27(38)40-24)34(30(29)32,33(20)39)25(36)12-11-17-7-3-1-4-8-17/h1-12,19-21,23-24,29-31H,13-16H2/b12-11+/t19-,20-,21+,23+,24+,29-,30+,31-,34-/m1/s1
4.3 InChlKey
YGCDQSYKYWKEBZ-OSGCZOHESA-N
4.4 Canonical SMILES
C1[C@@H]2[C@H]3[C@H]4[C@H](CC(=O)O4)C5=C([C@H]3[C@@](C2=O)([C@@H]6[C@H]1OC(=O)C6)C(=O)/C=C/C7=CC=CC=C7)O[C@@H](CC5=O)C8=CC=CC=C8
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
