3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 45 0 1 0 0 0 0 0999 V2000
1.1114 1.9248 -1.3285 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2643 -2.2477 -0.5573 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8413 0.9075 1.1689 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7518 2.9196 1.0763 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1070 -1.3526 1.8549 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0828 -0.2423 -0.3754 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3299 -3.7835 0.8707 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1934 -0.4260 -0.4865 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6734 1.1042 -0.1908 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9033 1.4286 -0.0906 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7010 -0.1019 -0.6877 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7918 0.3723 -0.8796 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3205 -0.8293 -1.6469 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6457 1.5174 0.9108 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9866 -0.9078 -0.8400 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0011 0.9144 0.4564 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0144 -1.7180 0.4945 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4696 1.3099 1.3287 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2763 2.8474 -0.6008 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0406 0.3006 -0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7169 -1.2353 -0.7310 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2502 -2.7022 0.2941 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8198 0.4147 -1.6500 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0275 0.7015 -1.8956 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6256 -1.7943 -2.0697 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2706 -0.1277 -2.4808 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3536 1.0957 1.8764 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8207 -0.7068 0.2185 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4736 0.4175 1.3120 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6982 1.6850 0.1074 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8374 -2.4073 0.2821 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9717 0.5543 1.9440 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4397 2.2572 1.8772 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1300 2.9492 -1.6809 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6757 3.6133 -0.0989 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3298 3.0824 -0.4079 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8528 -1.7126 0.2444 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6972 -0.8475 -1.0301 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4238 -1.9955 -1.4619 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5511 1.7308 -2.0958 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4430 3.0841 1.7401 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2079 -2.1685 2.3740 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 40 1 0 0 0 0
2 15 1 0 0 0 0
2 22 1 0 0 0 0
3 18 1 0 0 0 0
3 20 1 0 0 0 0
4 14 1 0 0 0 0
4 41 1 0 0 0 0
5 17 1 0 0 0 0
5 42 1 0 0 0 0
6 20 2 0 0 0 0
7 22 2 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
8 17 1 0 0 0 0
9 10 1 0 0 0 0
9 14 1 0 0 0 0
10 12 1 0 0 0 0
10 18 1 0 0 0 0
10 19 1 0 0 0 0
11 16 1 0 0 0 0
11 21 1 0 0 0 0
11 23 1 0 0 0 0
12 15 1 0 0 0 0
12 20 1 0 0 0 0
12 24 1 0 0 0 0
13 15 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
14 16 1 0 0 0 0
14 27 1 0 0 0 0
15 28 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
17 22 1 0 0 0 0
17 31 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2R,4R,5S,6S,10S,11S,14R)-4,5,14-trihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadecane-9,13-dione
4.2 InChl
InChI=1S/C15H20O7/c1-6-3-8(16)15(20)13(2)5-21-11(18)9(13)7-4-14(6,15)10(17)12(19)22-7/h6-10,16-17,20H,3-5H2,1-2H3/t6-,7+,8-,9+,10+,13-,14+,15+/m1/s1
4.3 InChlKey
WJDZTXWWVYSJRB-DLJAQLAPSA-N
4.4 Canonical SMILES
C[C@@H]1C[C@H]([C@]2([C@@]13C[C@@H]([C@@H]4[C@]2(COC4=O)C)OC(=O)[C@@H]3O)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
