3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
91101 0 1 0 0 0 0 0999 V2000
-3.3752 3.3939 -0.7959 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1555 -3.7175 1.4253 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5511 0.6424 1.4616 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2271 2.8869 1.2736 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0063 2.6564 0.9180 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5616 0.8279 -0.0897 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1966 -5.3452 -1.3242 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2571 3.2450 2.6664 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7587 -1.1645 1.0094 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4679 -0.1258 0.5881 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7589 1.3142 0.0766 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8121 -1.0288 -0.5294 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4791 -2.4616 -0.0237 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2972 1.3829 -1.4075 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4951 -2.3434 1.1681 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6764 2.4299 0.0682 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6124 -0.1674 1.8986 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9089 -0.5375 0.9715 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1602 -1.5902 2.3303 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4483 2.5397 -1.9752 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6393 -3.3818 -0.9177 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8987 1.7424 0.9993 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5627 -0.9729 -1.8335 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2134 0.1291 -2.2285 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5132 2.1689 -0.8412 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7732 -3.2820 0.2905 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0431 -4.3791 0.1215 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9945 2.1857 -2.0921 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1304 -1.6456 0.9018 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0923 2.0653 -0.3893 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8392 2.7382 -1.3836 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3034 2.7508 -0.8711 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3407 -4.7943 -0.1823 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2670 3.5100 0.4818 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2253 1.2245 0.1430 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9703 1.3584 -0.7400 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6260 3.4861 1.1983 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1048 2.0584 1.4395 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1593 3.0877 1.4507 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1032 3.5688 -1.9176 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5594 -0.2386 0.5457 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3593 -5.1100 0.7484 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4929 1.6102 -0.6329 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8999 -4.9524 -1.4290 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5225 0.2714 -1.4052 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0747 -1.2953 -0.3982 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0664 -0.2731 0.5398 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1360 -1.0291 -1.3119 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4682 -5.4387 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8431 -0.5770 -0.7770 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3494 1.6993 -1.3943 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4665 2.9127 1.0244 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1667 0.2788 2.7344 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7306 0.4688 1.7793 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5052 -0.9191 0.1375 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9539 -1.2590 1.7878 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4604 -1.5058 3.1720 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0023 -2.1573 2.7388 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8686 3.0842 -2.8229 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8756 -2.8171 -1.4640 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2259 -3.9114 -1.6779 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5188 -1.8243 -2.5058 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7025 0.1322 -3.1987 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2212 -3.0413 1.2512 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6006 -4.3620 0.3357 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5298 -3.1406 -0.4883 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6600 -5.2834 0.1818 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4524 2.0528 -3.0138 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3834 -1.9927 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5565 -1.8564 1.7317 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2146 -0.5687 0.8292 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1519 1.0123 -0.2847 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7826 2.2706 -2.3740 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5132 3.7802 -1.5248 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0377 4.5666 0.2753 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5638 4.0062 2.1621 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3687 4.0427 0.6170 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0683 2.0949 1.9643 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4055 1.5670 2.1288 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6476 4.5524 -2.0840 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1286 3.0533 -2.8852 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1368 3.7525 -1.6180 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2111 -0.4698 1.5590 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2996 -5.1015 1.8274 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4287 1.3842 -1.7038 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7654 2.6631 -0.5248 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5322 -4.8351 -2.4382 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6696 0.3159 -2.0727 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4775 -2.3014 -0.3244 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7816 -1.8056 -1.9812 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4735 -5.7439 0.2550 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 20 1 0 0 0 0
2 15 1 0 0 0 0
2 27 1 0 0 0 0
3 18 1 0 0 0 0
3 22 1 0 0 0 0
4 22 2 0 0 0 0
5 30 1 0 0 0 0
5 39 1 0 0 0 0
6 43 1 0 0 0 0
6 47 1 0 0 0 0
7 44 1 0 0 0 0
7 49 1 0 0 0 0
8 39 2 0 0 0 0
9 47 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 17 1 0 0 0 0
10 18 1 0 0 0 0
11 14 1 0 0 0 0
11 16 1 0 0 0 0
11 22 1 0 0 0 0
12 13 1 0 0 0 0
12 23 1 0 0 0 0
12 50 1 0 0 0 0
13 15 1 0 0 0 0
13 21 1 0 0 0 0
13 26 1 0 0 0 0
14 20 1 0 0 0 0
14 24 1 0 0 0 0
14 51 1 0 0 0 0
15 19 1 0 0 0 0
15 29 1 0 0 0 0
16 25 1 0 0 0 0
16 52 1 0 0 0 0
17 19 1 0 0 0 0
17 53 1 0 0 0 0
17 54 1 0 0 0 0
18 55 1 0 0 0 0
18 56 1 0 0 0 0
19 57 1 0 0 0 0
19 58 1 0 0 0 0
20 28 1 0 0 0 0
20 59 1 0 0 0 0
21 27 1 0 0 0 0
21 60 1 0 0 0 0
21 61 1 0 0 0 0
23 24 2 0 0 0 0
23 62 1 0 0 0 0
24 63 1 0 0 0 0
25 28 2 0 0 0 0
25 30 1 0 0 0 0
26 64 1 0 0 0 0
26 65 1 0 0 0 0
26 66 1 0 0 0 0
27 33 1 0 0 0 0
27 67 1 0 0 0 0
28 68 1 0 0 0 0
29 69 1 0 0 0 0
29 70 1 0 0 0 0
29 71 1 0 0 0 0
30 31 1 0 0 0 0
30 72 1 0 0 0 0
31 32 1 0 0 0 0
31 73 1 0 0 0 0
31 74 1 0 0 0 0
32 34 1 0 0 0 0
32 36 1 0 0 0 0
32 40 1 0 0 0 0
33 42 1 0 0 0 0
33 44 2 0 0 0 0
34 37 1 0 0 0 0
34 39 1 0 0 0 0
34 75 1 0 0 0 0
35 36 1 0 0 0 0
35 38 1 0 0 0 0
35 41 1 0 0 0 0
35 43 1 0 0 0 0
36 45 2 0 0 0 0
37 38 1 0 0 0 0
37 76 1 0 0 0 0
37 77 1 0 0 0 0
38 78 1 0 0 0 0
38 79 1 0 0 0 0
40 80 1 0 0 0 0
40 81 1 0 0 0 0
40 82 1 0 0 0 0
41 46 1 0 0 0 0
41 47 1 0 0 0 0
41 83 1 0 0 0 0
42 49 2 0 0 0 0
42 84 1 0 0 0 0
43 85 1 0 0 0 0
43 86 1 0 0 0 0
44 87 1 0 0 0 0
45 48 1 0 0 0 0
45 88 1 0 0 0 0
46 48 2 0 0 0 0
46 89 1 0 0 0 0
48 90 1 0 0 0 0
49 91 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,4S,7R,9S,14R)-7-[(1R,2R,6S,9R,11S,13R,14S,17S,18S)-11-(furan-3-yl)-9,13-dimethyl-3-oxo-4,10,21-trioxahexacyclo[16.2.1.02,6.02,17.06,14.09,13]henicosa-15,19-dien-20-yl]-9-methyl-6,16-dioxatetracyclo[8.7.0.01,14.04,9]heptadeca-10,12-diene-5,15-dione
4.2 InChl
InChI=1S/C40H42O9/c1-35-16-28(48-33(42)24(35)9-11-38-19-45-32(41)25(38)5-4-6-29(35)38)22-15-26-23-7-8-30-36(2)17-27(21-10-14-44-18-21)49-37(36,3)12-13-39(30)20-46-34(43)40(23,39)31(22)47-26/h4-8,10,14-15,18,23-28,30-31H,9,11-13,16-17,19-20H2,1-3H3/t23-,24-,25+,26+,27+,28-,30-,31-,35+,36-,37-,38-,39+,40-/m1/s1
4.3 InChlKey
XBEKEEHRCHYJLE-KUIBVCACSA-N
4.4 Canonical SMILES
C[C@@]12CC[C@@]34COC(=O)[C@]35[C@H](C=C[C@@H]4[C@]1(C[C@H](O2)C6=COC=C6)C)[C@@H]7C=C([C@H]5O7)[C@H]8C[C@]9([C@H](CC[C@]12C9=CC=C[C@H]1C(=O)OC2)C(=O)O8)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
