3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 68 0 1 0 0 0 0 0999 V2000
-1.6442 -2.5619 -0.6266 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9151 0.5944 1.7520 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5432 -1.1966 1.2788 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9678 -3.0506 -1.9744 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2437 2.8354 -1.1745 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5275 -2.1743 -1.6720 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7405 -2.8825 2.5693 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9090 4.6810 0.0922 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2277 1.7755 -0.9019 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2615 -0.9203 -0.8952 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1591 -1.2384 -0.3661 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7842 0.2972 0.0752 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3428 0.5998 -0.1058 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1698 -0.1173 -0.4688 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4052 -2.2254 0.7513 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9655 -0.7745 0.2027 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2155 -2.1796 -0.8843 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2170 1.4768 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6512 1.0604 0.3738 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2392 1.4438 0.8297 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2659 -0.5857 0.9612 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6840 -1.7512 -0.8933 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1045 -0.5183 -2.3946 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5625 1.4045 -1.3910 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5659 -0.6205 -0.0458 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6189 -2.1502 1.5951 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5954 2.7129 1.2764 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5023 -0.3563 0.0871 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5591 -1.7230 1.9445 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6004 0.4381 -0.1177 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2303 3.4962 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9738 1.3359 0.9109 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3921 0.7461 -1.1996 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9669 2.1286 0.3841 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6719 -0.0699 1.1084 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2495 0.2157 -1.5105 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5524 -2.6731 1.2431 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3569 -1.2027 1.0199 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0892 -2.7717 0.0255 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2211 1.9385 -0.9891 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0525 2.2601 0.7097 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6728 0.8018 1.4403 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2956 1.9368 0.2456 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1017 1.8267 0.2598 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2896 0.4901 -2.5358 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5924 -1.1941 -2.9068 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0506 -0.5843 -2.9408 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5933 1.3605 -1.7589 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9450 1.0969 -2.2263 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8816 -1.4287 -0.7209 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3093 3.3024 1.8626 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7264 2.5339 1.9114 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3293 0.0338 0.6910 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3344 0.3700 -0.7113 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8304 -1.2872 -0.3873 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4550 -1.5006 2.5356 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7130 -2.6737 1.4239 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7446 -1.8484 2.6671 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5146 -3.8446 -1.8468 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5731 1.4033 1.9124 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4794 0.3497 -2.2009 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5577 2.9446 0.7737 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 15 1 0 0 0 0
2 20 1 0 0 0 0
2 21 1 0 0 0 0
3 25 1 0 0 0 0
3 26 1 0 0 0 0
4 17 1 0 0 0 0
4 59 1 0 0 0 0
5 24 1 0 0 0 0
5 31 1 0 0 0 0
6 22 2 0 0 0 0
7 26 2 0 0 0 0
8 31 2 0 0 0 0
9 33 1 0 0 0 0
9 34 1 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 23 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
12 13 1 0 0 0 0
12 18 1 0 0 0 0
12 35 1 0 0 0 0
13 16 1 0 0 0 0
13 20 1 0 0 0 0
13 24 1 0 0 0 0
14 19 1 0 0 0 0
14 25 1 0 0 0 0
14 36 1 0 0 0 0
15 26 1 0 0 0 0
15 37 1 0 0 0 0
16 21 1 0 0 0 0
16 22 1 0 0 0 0
16 38 1 0 0 0 0
17 22 1 0 0 0 0
17 39 1 0 0 0 0
18 19 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 27 1 0 0 0 0
20 44 1 0 0 0 0
21 28 1 0 0 0 0
21 29 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
25 30 1 0 0 0 0
25 50 1 0 0 0 0
27 31 1 0 0 0 0
27 51 1 0 0 0 0
27 52 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
28 55 1 0 0 0 0
29 56 1 0 0 0 0
29 57 1 0 0 0 0
29 58 1 0 0 0 0
30 32 1 0 0 0 0
30 33 2 0 0 0 0
32 34 2 0 0 0 0
32 60 1 0 0 0 0
33 61 1 0 0 0 0
34 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2R,7R,10R,12R,13S,14R,16S,19R,20R)-19-(furan-3-yl)-12-hydroxy-9,9,13-trimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione
4.2 InChl
InChI=1S/C25H28O9/c1-22(2)18-16(27)19(28)23(3)13(24(18)10-31-15(26)8-14(24)33-22)5-4-12-17(11-6-7-30-9-11)32-21(29)20-25(12,23)34-20/h6-7,9,12-14,17-20,28H,4-5,8,10H2,1-3H3/t12-,13+,14-,17+,18+,19+,20-,23+,24+,25+/m1/s1
4.3 InChlKey
MUSSFXDUABZNHQ-PSEFRUMDSA-N
4.4 Canonical SMILES
C[C@@]12[C@H](CC[C@H]3[C@]14[C@H](O4)C(=O)O[C@H]3C5=COC=C5)[C@@]67COC(=O)C[C@H]6OC([C@@H]7C(=O)[C@@H]2O)(C)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
