3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 54 0 1 0 0 0 0 0999 V2000
2.0366 2.1468 0.9589 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4699 -1.9496 0.9849 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2121 2.7884 -1.1745 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4541 0.4822 -2.2949 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9012 -0.6197 -0.9855 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0862 -3.9189 0.0559 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4022 -2.3589 -0.8580 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1076 -0.0410 1.0516 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4937 0.7185 -0.1220 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9307 1.1423 0.3641 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2211 -0.9919 0.5842 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0548 -0.7617 1.6902 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6308 1.7117 -0.3544 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2031 0.2552 1.6193 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6890 1.1064 1.8943 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3635 -0.1965 -0.1313 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8328 0.9716 -1.0087 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9591 0.7933 -0.7329 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6375 -2.1332 -0.2447 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1217 2.6261 0.7105 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3542 -1.0900 -0.8813 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3824 -2.7534 0.3122 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3722 1.0139 -0.3359 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0576 -0.1272 -0.3414 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1234 -1.1775 -0.7478 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9056 2.3631 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3741 0.1000 -1.0161 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6623 -1.4538 1.4802 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1432 -1.0541 2.7270 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1735 -0.2439 1.6457 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1643 0.8776 2.5225 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9825 1.5320 2.6124 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5792 0.8179 2.4626 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9482 0.2754 0.6717 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6516 1.6834 -1.1726 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7333 1.3134 -1.6717 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3830 -2.9353 -0.3110 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4113 -1.8170 -1.2682 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2359 3.0344 1.2046 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2857 3.2537 -0.1702 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9083 2.7966 1.4460 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8948 -1.5970 -1.7353 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1924 -0.4955 -1.2606 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7649 -1.8544 -0.2132 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3124 2.6199 -1.4960 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1137 1.2374 -2.8041 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0966 -0.2811 -0.1064 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8403 2.5924 1.0522 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9749 2.4004 -0.2577 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4409 3.1472 -0.6157 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 15 1 0 0 0 0
2 12 1 0 0 0 0
2 22 1 0 0 0 0
3 13 1 0 0 0 0
3 45 1 0 0 0 0
4 17 1 0 0 0 0
4 46 1 0 0 0 0
5 18 1 0 0 0 0
5 25 1 0 0 0 0
6 22 2 0 0 0 0
7 25 2 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 15 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 27 1 0 0 0 0
10 14 1 0 0 0 0
10 18 1 0 0 0 0
10 20 1 0 0 0 0
11 16 1 0 0 0 0
11 19 1 0 0 0 0
11 28 1 0 0 0 0
12 14 1 0 0 0 0
12 29 1 0 0 0 0
13 17 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 17 1 0 0 0 0
16 21 1 0 0 0 0
16 34 1 0 0 0 0
17 35 1 0 0 0 0
18 23 1 0 0 0 0
18 36 1 0 0 0 0
19 22 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
23 24 2 0 0 0 0
23 26 1 0 0 0 0
24 25 1 0 0 0 0
24 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2R,3S,5R,9S,10R,11R,12R)-11,12-dihydroxy-3,10-dimethyl-3-[(2S)-3-methyl-5-oxo-2H-furan-2-yl]-6,13-dioxatetracyclo[7.5.0.01,5.02,12]tetradecan-7-one
4.2 InChl
InChI=1S/C19H24O7/c1-8-4-12(20)26-15(8)17(3)6-11-18-7-24-19(23,16(17)18)14(22)9(2)10(18)5-13(21)25-11/h4,9-11,14-16,22-23H,5-7H2,1-3H3/t9-,10+,11-,14-,15+,16-,17-,18-,19+/m1/s1
4.3 InChlKey
QFFKFFIFIWKYEB-MWVFVGDUSA-N
4.4 Canonical SMILES
C[C@@H]1[C@@H]2CC(=O)O[C@H]3[C@@]24CO[C@@]([C@@H]1O)([C@@H]4[C@@](C3)(C)[C@@H]5C(=CC(=O)O5)C)O
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
