3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 75 0 1 0 0 0 0 0999 V2000
-0.8621 -1.3997 1.7954 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1345 2.2630 0.8878 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4094 0.2435 -0.3180 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2532 -3.6154 1.7339 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6713 -2.5163 -1.4829 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0458 -1.6112 -2.7996 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3058 -0.0708 1.0690 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8173 3.0074 -0.2520 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5791 3.2170 -1.0812 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7560 0.5754 -1.5889 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5348 -2.5134 1.0314 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3865 0.0516 0.0097 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1030 -0.3605 0.8071 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4130 0.3380 1.1955 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4160 -1.1496 -0.4696 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9372 -1.3639 -0.4000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4224 -2.2896 -0.3178 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8045 0.2697 0.5303 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8134 1.8043 0.6758 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3063 1.1168 -1.1294 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4113 1.7993 1.6283 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1840 0.4344 0.6092 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8688 2.2755 1.8096 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9897 -1.7159 -0.6108 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3641 -0.5093 0.2877 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2420 2.2073 -0.6634 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5043 -2.5654 1.1662 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5248 -1.8255 -1.6961 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7354 -3.5123 -1.1624 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5388 3.3008 -1.3747 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2692 0.8243 0.6611 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8631 2.1576 0.2058 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9115 1.9681 -0.8898 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2370 -0.3682 0.0238 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9317 0.9052 -0.4738 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2418 -1.3720 0.5830 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8071 -0.2095 2.0682 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1825 -0.5711 -1.3748 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1822 -2.0994 0.3779 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0099 -0.2359 1.4807 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5669 -0.0719 -0.1822 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6836 0.7300 -2.0806 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2915 1.4979 -1.2778 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9015 2.4301 0.8917 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8646 1.9195 2.5705 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4202 0.9973 1.5198 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0638 1.1760 -0.1901 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2535 1.8998 2.7673 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8909 3.3693 1.8948 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0541 -1.4145 -1.6651 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7552 -2.4927 -0.4814 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7264 -0.9423 1.2319 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7694 -3.2607 -2.2274 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6937 -3.9629 -0.8826 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0285 -4.2865 -1.0270 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4507 1.8818 1.7246 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2363 4.0425 -1.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0838 3.4760 -2.3436 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0738 -2.8257 -2.3222 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6863 1.0494 1.5629 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3381 2.6549 1.0616 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4406 1.7184 -1.8474 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6938 -0.8605 -0.7941 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5863 1.3116 0.3068 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1762 3.1022 0.4730 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7753 -0.9517 1.4421 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9660 -1.6816 -0.1765 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0219 3.4553 -0.2489 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1850 0.2127 -2.2875 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1912 -3.1367 1.3866 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 27 1 0 0 0 0
2 19 1 0 0 0 0
2 56 1 0 0 0 0
3 25 1 0 0 0 0
3 31 1 0 0 0 0
4 27 2 0 0 0 0
5 28 1 0 0 0 0
5 59 1 0 0 0 0
6 28 2 0 0 0 0
7 31 1 0 0 0 0
7 34 1 0 0 0 0
8 32 1 0 0 0 0
8 65 1 0 0 0 0
9 33 1 0 0 0 0
9 68 1 0 0 0 0
10 35 1 0 0 0 0
10 69 1 0 0 0 0
11 36 1 0 0 0 0
11 70 1 0 0 0 0
12 14 1 0 0 0 0
12 16 1 0 0 0 0
12 18 1 0 0 0 0
12 20 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 22 1 0 0 0 0
14 21 1 0 0 0 0
14 37 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 38 1 0 0 0 0
16 28 1 0 0 0 0
16 39 1 0 0 0 0
17 24 1 0 0 0 0
17 27 1 0 0 0 0
17 29 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 23 1 0 0 0 0
19 26 1 0 0 0 0
20 26 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
21 23 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
22 25 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
24 25 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
25 52 1 0 0 0 0
26 30 2 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
30 57 1 0 0 0 0
30 58 1 0 0 0 0
31 32 1 0 0 0 0
31 60 1 0 0 0 0
32 33 1 0 0 0 0
32 61 1 0 0 0 0
33 35 1 0 0 0 0
33 62 1 0 0 0 0
34 35 1 0 0 0 0
34 36 1 0 0 0 0
34 63 1 0 0 0 0
35 64 1 0 0 0 0
36 66 1 0 0 0 0
36 67 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2S,5S,8S,9S,10R,11R,13R)-5-hydroxy-11-methyl-6-methylidene-16-oxo-13-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid
4.2 InChl
InChI=1S/C25H34O11/c1-10-5-23-9-24(10,33)4-3-13(23)25-7-11(34-20-17(29)16(28)15(27)12(8-26)35-20)6-22(2,21(32)36-25)18(25)14(23)19(30)31/h11-18,20,26-29,33H,1,3-9H2,2H3,(H,30,31)/t11-,12-,13+,14-,15-,16+,17-,18-,20+,22-,23+,24+,25-/m1/s1
4.3 InChlKey
LCQKMIMLBQEMSB-HRHVLVCKSA-N
4.4 Canonical SMILES
C[C@@]12C[C@H](C[C@@]3([C@@H]1[C@@H]([C@]45[C@@H]3CC[C@](C4)(C(=C)C5)O)C(=O)O)OC2=O)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)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
