3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 73 0 1 0 0 0 0 0999 V2000
-1.3656 -0.2174 1.1930 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2846 -0.2135 -0.4413 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9740 2.2921 0.5478 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2318 -0.5390 1.5696 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5041 3.7587 1.4050 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9313 3.3392 -2.0839 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8767 -1.0891 -1.8995 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7375 -0.7990 -0.5665 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0727 -0.7762 0.9759 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8280 -1.3968 0.5033 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5629 -2.0565 0.1810 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0628 -1.2242 -1.0400 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0535 0.2992 0.9335 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7832 -2.4721 0.7388 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4150 -0.1967 0.3495 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4051 -1.9390 -1.3511 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7308 -1.0217 -1.8239 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1141 -0.1000 -1.3037 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1804 -1.6881 1.1738 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9380 1.2236 0.8068 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3142 -1.2689 2.4364 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6922 -2.5360 -1.6370 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1487 1.4566 1.9150 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5473 -1.2494 0.3904 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2923 -0.7411 0.8022 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9543 -3.6529 1.3559 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6719 1.3541 -1.3338 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8904 2.5984 1.2879 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4863 1.3478 2.2364 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1079 1.6513 -0.1235 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5420 -1.0162 -0.7085 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6195 2.2520 -0.2411 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2436 2.0633 -2.4318 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1629 3.4458 -0.7492 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6799 -0.8885 -3.0671 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2696 -2.8782 0.3473 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0805 0.7475 -0.0569 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1388 -0.0160 -0.6971 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2130 -2.9452 -1.7498 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3397 -1.6315 -1.8259 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3830 0.0104 -1.7921 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8972 -1.2014 -2.8949 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5209 -0.2763 -2.3104 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0658 -1.6180 2.2646 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5519 -2.6933 0.9472 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8822 -0.5667 3.0416 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8819 -2.2066 2.4523 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3733 -1.4478 2.9682 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6988 -2.7313 -1.2547 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0842 -3.4230 -1.4362 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7901 -2.4577 -2.7270 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6084 1.1747 2.8611 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8347 1.8553 2.1995 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0740 -1.2424 1.3488 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1977 -2.2748 0.2533 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9061 -3.9647 1.7674 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1283 -4.3476 1.4701 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7141 1.3030 3.0026 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2470 0.5970 2.4641 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9491 2.3334 2.3772 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8943 1.4615 -1.1793 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0724 1.2468 0.1823 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2363 2.7425 -0.0682 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8918 2.0667 0.7877 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1100 1.8189 -3.4757 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9630 4.4149 -0.3161 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0266 -0.9445 -3.9418 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4374 -1.6742 -3.1429 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1489 0.0997 -3.0423 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 13 1 0 0 0 0
2 18 1 0 0 0 0
2 25 1 0 0 0 0
3 20 1 0 0 0 0
3 28 1 0 0 0 0
4 25 2 0 0 0 0
5 28 2 0 0 0 0
6 33 1 0 0 0 0
6 34 1 0 0 0 0
7 31 1 0 0 0 0
7 35 1 0 0 0 0
8 31 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 21 1 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
10 19 1 0 0 0 0
11 14 1 0 0 0 0
11 16 1 0 0 0 0
11 36 1 0 0 0 0
12 17 1 0 0 0 0
12 18 1 0 0 0 0
12 22 1 0 0 0 0
13 23 1 0 0 0 0
13 37 1 0 0 0 0
14 26 2 0 0 0 0
15 20 1 0 0 0 0
15 24 1 0 0 0 0
15 38 1 0 0 0 0
16 17 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 27 1 0 0 0 0
18 43 1 0 0 0 0
19 25 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 29 1 0 0 0 0
20 30 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
23 28 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
24 31 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
26 56 1 0 0 0 0
26 57 1 0 0 0 0
27 32 1 0 0 0 0
27 33 2 0 0 0 0
29 58 1 0 0 0 0
29 59 1 0 0 0 0
29 60 1 0 0 0 0
30 61 1 0 0 0 0
30 62 1 0 0 0 0
30 63 1 0 0 0 0
32 34 2 0 0 0 0
32 64 1 0 0 0 0
33 65 1 0 0 0 0
34 66 1 0 0 0 0
35 67 1 0 0 0 0
35 68 1 0 0 0 0
35 69 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 2-[(1R,3S,8S,9S,10S,13R,14S)-14-(furan-3-yl)-7,7,9,13-tetramethyl-18-methylidene-5,16-dioxo-2,6,15-trioxatetracyclo[8.7.1.01,13.03,9]octadecan-8-yl]acetate
4.2 InChl
InChI=1S/C27H34O8/c1-15-17-7-9-25(4)23(16-8-10-32-14-16)33-22(30)13-27(15,25)34-19-12-21(29)35-24(2,3)18(26(17,19)5)11-20(28)31-6/h8,10,14,17-19,23H,1,7,9,11-13H2,2-6H3/t17-,18-,19+,23+,25-,26+,27-/m1/s1
4.3 InChlKey
DPBKKUVQRJSGOO-GVNGGTBCSA-N
4.4 Canonical SMILES
C[C@]12CC[C@@H]3C(=C)[C@@]1(CC(=O)O[C@H]2C4=COC=C4)O[C@@H]5[C@@]3([C@@H](C(OC(=O)C5)(C)C)CC(=O)OC)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
