3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
90 93 0 1 0 0 0 0 0999 V2000
1.1758 -1.1610 -1.4617 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7058 -2.0324 0.8053 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2995 -1.0464 0.5151 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5696 2.3499 0.6190 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5351 -2.5486 -2.7122 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9546 -1.7376 2.7165 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5342 -2.7204 -0.4897 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0622 3.9727 -1.0963 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9150 1.3816 2.2164 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9182 1.2411 -0.8095 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0027 -1.3739 -0.3147 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3672 -0.7550 0.9793 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9496 -2.9163 -0.0532 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4055 -3.1047 1.3662 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4975 -1.8929 1.5529 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4665 -0.9562 -0.6428 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7060 0.4084 -1.3385 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5567 0.5144 0.8556 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7310 -4.4543 1.5602 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3621 1.4511 1.8088 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1794 0.5361 -1.7629 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3687 1.6138 -0.4959 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5789 2.6324 1.6085 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5637 -1.8137 -2.5948 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8630 -1.9329 1.5145 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6431 2.6465 -0.9563 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3225 3.9485 -0.2401 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9678 1.3864 3.1891 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1275 3.9531 1.2819 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2966 -1.9752 0.4512 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7857 3.9659 -0.0916 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6105 -1.4985 -3.7075 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0397 -2.0948 0.6237 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7050 5.1188 -1.1711 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0960 4.1486 1.0707 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0830 -1.9575 1.7270 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3290 -2.0263 1.1517 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8558 -2.3144 -0.7414 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6880 1.7202 1.0651 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4344 -2.1772 0.3145 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9613 -2.4652 -1.5786 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6347 1.4858 -0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2506 -2.3968 -1.0507 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1766 1.2936 -1.3530 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0026 1.4503 0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0878 1.0746 -2.3804 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4355 1.0583 -2.0591 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1897 -0.5886 1.6844 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9240 -3.4078 -0.1348 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2744 -3.4356 -0.7449 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2445 -3.0317 2.0720 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3180 -1.7301 2.6223 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8568 -1.6589 -1.3749 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1102 0.4345 -2.2592 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0458 0.6402 -0.0962 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0907 -4.6079 0.8531 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3241 -4.5371 2.5732 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4509 -5.2668 1.4166 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8559 0.5794 -0.9022 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3357 1.4494 -2.3490 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4799 -0.3085 -2.3922 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7945 1.6454 0.5024 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0913 2.8148 2.5638 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2537 2.5656 -1.9717 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5412 2.2934 3.4010 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6385 0.5387 3.3395 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1741 1.3024 3.9396 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8242 4.2326 2.0728 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6197 4.7580 1.2514 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3924 -1.8447 -3.4453 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9314 -2.0138 -4.6172 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6086 -0.4224 -3.8990 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2120 5.0477 -2.1484 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4082 6.0795 -0.7336 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7862 5.1491 -1.3515 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8411 5.1061 1.5398 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8889 3.3603 1.7998 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1790 4.1540 0.8970 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5363 -0.9732 1.8686 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4298 -2.2058 2.5673 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8802 -2.7043 1.6723 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4935 -1.8535 2.2119 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8704 -2.3732 -1.1946 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4384 -2.1215 0.7249 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8186 -2.6342 -2.6420 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1112 -2.5124 -1.7028 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1160 1.2970 -1.5887 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4237 1.5940 1.1533 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7534 0.9176 -3.3994 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1865 0.8896 -2.8238 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 24 1 0 0 0 0
2 15 1 0 0 0 0
2 25 1 0 0 0 0
3 16 1 0 0 0 0
3 30 1 0 0 0 0
4 23 1 0 0 0 0
4 39 1 0 0 0 0
5 24 2 0 0 0 0
6 25 2 0 0 0 0
7 30 2 0 0 0 0
8 31 2 0 0 0 0
9 39 2 0 0 0 0
10 45 1 0 0 0 0
10 47 2 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 16 1 0 0 0 0
12 15 1 0 0 0 0
12 18 1 0 0 0 0
12 48 1 0 0 0 0
13 14 1 0 0 0 0
13 49 1 0 0 0 0
13 50 1 0 0 0 0
14 15 1 0 0 0 0
14 19 1 0 0 0 0
14 51 1 0 0 0 0
15 52 1 0 0 0 0
16 17 1 0 0 0 0
16 53 1 0 0 0 0
17 21 1 0 0 0 0
17 22 1 0 0 0 0
17 54 1 0 0 0 0
18 20 2 0 0 0 0
18 55 1 0 0 0 0
19 56 1 0 0 0 0
19 57 1 0 0 0 0
19 58 1 0 0 0 0
20 23 1 0 0 0 0
20 28 1 0 0 0 0
21 59 1 0 0 0 0
21 60 1 0 0 0 0
21 61 1 0 0 0 0
22 26 2 0 0 0 0
22 62 1 0 0 0 0
23 29 1 0 0 0 0
23 63 1 0 0 0 0
24 32 1 0 0 0 0
25 33 1 0 0 0 0
26 27 1 0 0 0 0
26 64 1 0 0 0 0
27 31 1 0 0 0 0
27 34 1 0 0 0 0
27 35 1 0 0 0 0
28 65 1 0 0 0 0
28 66 1 0 0 0 0
28 67 1 0 0 0 0
29 31 1 0 0 0 0
29 68 1 0 0 0 0
29 69 1 0 0 0 0
30 36 1 0 0 0 0
32 70 1 0 0 0 0
32 71 1 0 0 0 0
32 72 1 0 0 0 0
33 37 2 0 0 0 0
33 38 1 0 0 0 0
34 73 1 0 0 0 0
34 74 1 0 0 0 0
34 75 1 0 0 0 0
35 76 1 0 0 0 0
35 77 1 0 0 0 0
35 78 1 0 0 0 0
36 79 1 0 0 0 0
36 80 1 0 0 0 0
36 81 1 0 0 0 0
37 40 1 0 0 0 0
37 82 1 0 0 0 0
38 41 2 0 0 0 0
38 83 1 0 0 0 0
39 42 1 0 0 0 0
40 43 2 0 0 0 0
40 84 1 0 0 0 0
41 43 1 0 0 0 0
41 85 1 0 0 0 0
42 44 1 0 0 0 0
42 45 2 0 0 0 0
43 86 1 0 0 0 0
44 46 2 0 0 0 0
44 87 1 0 0 0 0
45 88 1 0 0 0 0
46 47 1 0 0 0 0
46 89 1 0 0 0 0
47 90 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,2S,3aR,4R,5R,6E,11R,12E,13aS)-3a,4-diacetyloxy-1-benzoyloxy-2,5,8,8,12-pentamethyl-9-oxo-1,2,3,4,5,10,11,13a-octahydrocyclopenta[12]annulen-11-yl] pyridine-3-carboxylate
4.2 InChl
InChI=1S/C37H43NO9/c1-22-15-16-36(6,7)31(41)19-30(45-35(43)28-14-11-17-38-21-28)23(2)18-29-32(46-34(42)27-12-9-8-10-13-27)24(3)20-37(29,47-26(5)40)33(22)44-25(4)39/h8-18,21-22,24,29-30,32-33H,19-20H2,1-7H3/b16-15+,23-18+/t22-,24+,29+,30-,32+,33-,37-/m1/s1
4.3 InChlKey
DTEIMVRBDJBZAX-FENOGFSOSA-N
4.4 Canonical SMILES
C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C3=CC=CC=C3)/C=C(/[C@@H](CC(=O)C(/C=C/[C@H]([C@H]2OC(=O)C)C)(C)C)OC(=O)C4=CN=CC=C4)\C)OC(=O)C
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
