3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
82 88 0 1 0 0 0 0 0999 V2000
-2.5094 -0.4833 -1.4090 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1448 0.9446 0.1547 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8792 -1.4197 -3.5974 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6045 3.0277 -0.2591 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5170 -2.0868 -0.4537 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1297 1.1162 1.3732 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2693 0.3506 2.3866 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5839 2.6229 2.0536 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4765 -3.3045 -0.6229 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8253 -1.4963 -0.2424 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9081 1.2696 -0.7329 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7115 0.0101 -1.2462 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5861 0.7838 -0.5136 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2809 0.1483 -1.2648 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2751 0.1880 -1.7818 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0880 -0.5501 -2.5438 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5001 1.6993 0.6379 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3788 -0.9435 -2.3473 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7504 0.6397 0.1386 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0150 1.8807 0.6345 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5398 1.7171 0.2790 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0139 2.4688 -1.7063 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9175 -1.2489 -1.5107 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8179 1.0599 -2.3865 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6646 1.1912 -2.8832 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9277 1.1386 0.3234 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3020 0.1151 -0.4595 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7743 0.7521 1.3480 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8887 1.6907 1.3160 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2170 1.0958 1.2666 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6152 -0.4592 -0.3601 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6149 2.4597 0.7839 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7862 2.0960 2.2297 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3920 -3.0834 -0.1032 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8831 -3.9137 1.0183 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4834 0.0337 0.5323 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7265 -4.0774 2.2487 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4811 -3.2418 2.2983 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8579 -0.4677 0.7148 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4854 -0.4036 1.9541 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5647 -1.0183 -0.3422 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7820 -0.8852 2.0963 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4027 -1.4170 0.9776 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5142 -0.7646 -0.4878 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4962 -0.0825 0.1676 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1821 0.1482 -3.3811 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6158 -1.4499 -2.8746 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2526 0.9449 1.3966 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0399 2.6372 0.9725 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4246 -1.7999 -1.6609 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5374 -0.1535 0.8665 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3104 2.7567 0.0468 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3369 2.1204 1.6561 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1591 1.8035 1.3039 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1362 2.1645 -2.7467 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8613 3.1198 -1.4795 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1459 3.1256 -1.6733 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0103 -1.1460 -1.5372 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6174 -1.6890 -2.4655 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4194 0.7720 -3.3644 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5893 2.1131 -2.2240 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9103 0.9958 -2.4609 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3352 0.7206 -3.6131 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8074 1.5750 -3.4365 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2267 2.0408 -2.4863 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3226 -2.1676 -3.8736 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1362 3.5755 0.3431 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8626 0.2665 0.9964 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8546 -1.2934 -1.0109 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8411 3.1765 0.5371 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5067 2.5379 0.1741 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7936 1.9310 2.5921 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1242 2.5654 2.9471 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3064 -4.7801 0.7113 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7091 -5.0382 2.7486 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6781 -3.5626 2.3018 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6029 -2.1700 2.3928 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6260 -3.6414 2.8298 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9826 0.0102 2.8242 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1522 -1.0906 -1.3438 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2903 -0.8471 3.0530 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4138 -1.8063 1.0359 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 27 1 0 0 0 0
2 19 1 0 0 0 0
2 28 1 0 0 0 0
3 18 1 0 0 0 0
3 66 1 0 0 0 0
4 21 1 0 0 0 0
4 67 1 0 0 0 0
5 23 1 0 0 0 0
5 34 1 0 0 0 0
6 29 1 0 0 0 0
6 36 1 0 0 0 0
7 28 2 0 0 0 0
8 29 2 0 0 0 0
9 34 2 0 0 0 0
10 41 1 0 0 0 0
10 43 2 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 17 1 0 0 0 0
11 22 1 0 0 0 0
12 14 1 0 0 0 0
12 16 1 0 0 0 0
12 44 1 0 0 0 0
13 15 1 0 0 0 0
13 21 1 0 0 0 0
13 45 1 0 0 0 0
14 19 1 0 0 0 0
14 23 1 0 0 0 0
14 24 1 0 0 0 0
15 18 1 0 0 0 0
15 25 1 0 0 0 0
16 18 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 20 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 50 1 0 0 0 0
19 20 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
21 26 1 0 0 0 0
21 54 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
24 60 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
25 65 1 0 0 0 0
26 27 2 0 0 0 0
26 29 1 0 0 0 0
27 31 1 0 0 0 0
28 30 1 0 0 0 0
30 32 1 0 0 0 0
30 33 1 0 0 0 0
30 68 1 0 0 0 0
31 36 2 0 0 0 0
31 69 1 0 0 0 0
32 33 1 0 0 0 0
32 70 1 0 0 0 0
32 71 1 0 0 0 0
33 72 1 0 0 0 0
33 73 1 0 0 0 0
34 35 1 0 0 0 0
35 37 1 0 0 0 0
35 38 1 0 0 0 0
35 74 1 0 0 0 0
36 39 1 0 0 0 0
37 38 1 0 0 0 0
37 75 1 0 0 0 0
37 76 1 0 0 0 0
38 77 1 0 0 0 0
38 78 1 0 0 0 0
39 40 1 0 0 0 0
39 41 2 0 0 0 0
40 42 2 0 0 0 0
40 79 1 0 0 0 0
41 80 1 0 0 0 0
42 43 1 0 0 0 0
42 81 1 0 0 0 0
43 82 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,2S,5S,6R,7R,9S,10S,18R)-5-(cyclopropanecarbonyloxy)-9,18-dihydroxy-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-6-yl]methyl cyclopropanecarboxylate
4.2 InChl
InChI=1S/C33H39NO9/c1-31-11-10-24(42-29(38)18-8-9-18)32(2,16-40-28(37)17-6-7-17)22(31)14-23(35)33(3)27(31)26(36)25-21(43-33)13-20(41-30(25)39)19-5-4-12-34-15-19/h4-5,12-13,15,17-18,22-24,26-27,35-36H,6-11,14,16H2,1-3H3/t22-,23+,24+,26+,27-,31+,32+,33-/m1/s1
4.3 InChlKey
LRZWFURXIMFONG-HRSIRGMGSA-N
4.4 Canonical SMILES
CC12CCC(C(C1CC(C3(C2C(C4=C(O3)C=C(OC4=O)C5=CN=CC=C5)O)C)O)(C)COC(=O)C6CC6)OC(=O)C7CC7
4.5 lsomeric SMILES
C[C@]12CC[C@@H]([C@@]([C@@H]1C[C@@H]([C@@]3([C@@H]2[C@H](C4=C(O3)C=C(OC4=O)C5=CN=CC=C5)O)C)O)(C)COC(=O)C6CC6)OC(=O)C7CC7
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
