3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
72 76 0 1 0 0 0 0 0999 V2000
3.3369 -0.9891 0.9962 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0005 -3.0367 -1.7021 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1363 1.7922 -1.0530 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6196 -2.9358 2.5606 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5194 -3.0899 1.7857 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7655 2.1810 1.3050 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8801 2.6267 2.1099 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6379 3.5445 0.3187 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3265 3.7263 -0.6292 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8993 -0.9259 -1.1591 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4154 -0.9883 -1.7100 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9905 -0.1885 0.2572 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5711 -0.5108 -1.3453 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9726 -1.9478 -1.3258 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4841 -1.9711 -0.9353 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2150 0.4130 -1.8271 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6369 -1.0334 1.4190 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6802 0.3833 -2.2422 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5258 -3.0370 0.1808 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2462 -2.4001 -0.9721 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0544 -2.8539 -0.0629 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9029 -2.3891 1.4934 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6468 -0.0364 0.1372 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8436 -0.3397 -2.2258 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5891 1.2278 0.1601 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8928 -2.8587 -0.5064 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9743 -0.5278 -2.0078 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4428 -0.3261 2.7811 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1424 -1.2854 1.2375 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2327 -2.3312 0.8627 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2791 1.3263 0.3714 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1271 2.0804 1.3142 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4571 1.6048 1.1049 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8186 2.5389 -0.0864 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5815 3.0587 -1.3337 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6324 2.9677 1.0431 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0238 3.5256 -2.6441 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2006 3.0055 2.3295 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4630 -1.3987 -2.7314 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9471 -0.0813 0.5816 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9950 -2.3378 -2.3551 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1588 0.9659 -0.8893 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3179 0.9971 -2.5834 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7195 -0.0082 -3.2696 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0689 1.4014 -2.3238 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7888 -4.0993 0.2131 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5723 -3.5548 0.4780 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6378 0.0331 0.5627 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4444 0.5070 -2.7845 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8286 -0.0927 -1.8161 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0384 -1.0756 -3.0174 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6836 1.1962 0.1508 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8433 -3.0100 -1.0315 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4650 -3.8619 -0.4043 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7298 -1.0066 -1.3773 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3298 0.4904 -2.2037 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9528 -1.0546 -2.9685 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1632 0.4760 2.9448 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6297 -1.0207 3.6107 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4187 0.0353 2.9180 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3907 -1.6960 0.2560 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5055 -2.0056 1.9807 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7277 -0.3686 1.3632 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1064 0.9089 1.6170 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9588 2.8568 -0.6573 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3747 3.6447 1.4398 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3899 2.8898 -3.4533 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9316 3.5143 -2.6068 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3518 4.5522 -2.8313 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8864 2.9024 2.2912 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5446 2.6830 3.3171 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4633 4.0522 2.1512 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
1 30 1 0 0 0 0
2 20 2 0 0 0 0
3 25 1 0 0 0 0
3 35 1 0 0 0 0
4 22 2 0 0 0 0
5 30 2 0 0 0 0
6 32 1 0 0 0 0
6 38 1 0 0 0 0
7 32 2 0 0 0 0
8 34 1 0 0 0 0
8 36 1 0 0 0 0
9 35 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 20 1 0 0 0 0
10 24 1 0 0 0 0
11 15 1 0 0 0 0
11 16 1 0 0 0 0
11 39 1 0 0 0 0
12 17 1 0 0 0 0
12 25 1 0 0 0 0
12 40 1 0 0 0 0
13 14 1 0 0 0 0
13 18 1 0 0 0 0
13 23 1 0 0 0 0
13 27 1 0 0 0 0
14 15 1 0 0 0 0
14 26 1 0 0 0 0
14 41 1 0 0 0 0
15 21 2 0 0 0 0
16 18 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 22 1 0 0 0 0
17 28 1 0 0 0 0
17 29 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
19 22 1 0 0 0 0
19 46 1 0 0 0 0
21 47 1 0 0 0 0
23 31 1 0 0 0 0
23 48 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
25 32 1 0 0 0 0
25 52 1 0 0 0 0
26 30 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
27 55 1 0 0 0 0
27 56 1 0 0 0 0
27 57 1 0 0 0 0
28 58 1 0 0 0 0
28 59 1 0 0 0 0
28 60 1 0 0 0 0
29 61 1 0 0 0 0
29 62 1 0 0 0 0
29 63 1 0 0 0 0
31 33 1 0 0 0 0
31 34 2 0 0 0 0
33 36 2 0 0 0 0
33 64 1 0 0 0 0
34 65 1 0 0 0 0
35 37 1 0 0 0 0
36 66 1 0 0 0 0
37 67 1 0 0 0 0
37 68 1 0 0 0 0
37 69 1 0 0 0 0
38 70 1 0 0 0 0
38 71 1 0 0 0 0
38 72 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (2S)-2-acetyloxy-2-[(1R,2S,5R,6R,10S,13S,16S)-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,14,17-trioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-11-en-16-yl]acetate
4.2 InChl
InChI=1S/C29H34O9/c1-14(30)37-21(26(34)35-6)22-27(2,3)23(32)17-11-16-18(29(22,5)24(17)33)7-9-28(4)19(16)12-20(31)38-25(28)15-8-10-36-13-15/h8,10-11,13,17-19,21-22,25H,7,9,12H2,1-6H3/t17-,18-,19-,21-,22-,25-,28+,29+/m0/s1
4.3 InChlKey
YEAXMHFWUBJUEN-GYFLQMTFSA-N
4.4 Canonical SMILES
CC(=O)OC(C1C(C(=O)C2C=C3C(C1(C2=O)C)CCC4(C3CC(=O)OC4C5=COC=C5)C)(C)C)C(=O)OC
4.5 lsomeric SMILES
CC(=O)O[C@@H]([C@@H]1[C@]2([C@H]3CC[C@@]4([C@H](C3=C[C@H](C2=O)C(=O)C1(C)C)CC(=O)O[C@H]4C5=COC=C5)C)C)C(=O)OC
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
