3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 47 0 1 0 0 0 0 0999 V2000
-0.0191 -1.7481 0.1867 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9738 -2.1170 -1.9977 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8053 -1.7642 0.0148 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2593 -0.6824 -2.3440 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5480 -1.6524 -0.2748 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3767 2.3093 0.2254 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0973 3.4434 -1.2260 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1354 -0.4884 0.9191 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0012 0.3063 -0.0956 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3556 -0.0628 1.0811 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6896 -1.1935 -0.9690 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9534 -0.6324 -0.2686 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3272 -0.1226 -1.4280 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4294 -0.3111 0.2194 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9895 -0.6938 2.1683 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4376 -0.3974 1.7543 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0070 1.8297 0.1442 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5245 1.4435 1.3565 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9644 -0.7803 2.3197 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8258 0.2621 -1.1393 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6424 0.4584 -0.3037 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1914 2.5938 -0.3426 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1755 0.6796 -1.9699 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9072 -1.7193 2.5445 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7147 -0.0056 2.9743 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7495 0.5537 2.2021 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1095 -1.1767 2.1306 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8407 2.2714 -0.4147 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1868 2.0910 1.1925 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5457 1.6287 1.7118 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8669 1.7856 2.1647 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0515 -0.6426 2.3537 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5615 -0.3802 3.2568 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7611 -1.8570 2.3121 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2799 -0.3127 -1.9559 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2907 1.0903 -1.6040 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6597 0.6692 -0.5563 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5828 0.5973 -1.3875 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5669 -0.1002 -0.1150 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7558 1.4387 0.1684 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2002 -2.1699 -2.5832 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9619 -2.2379 -0.8201 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8324 0.0407 -2.6500 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3935 -2.0190 0.0352 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 11 1 0 0 0 0
2 11 1 0 0 0 0
2 41 1 0 0 0 0
3 12 1 0 0 0 0
3 42 1 0 0 0 0
4 13 1 0 0 0 0
4 43 1 0 0 0 0
5 14 1 0 0 0 0
5 44 1 0 0 0 0
6 18 1 0 0 0 0
6 22 1 0 0 0 0
7 22 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 15 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
9 17 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 12 1 0 0 0 0
11 13 1 0 0 0 0
12 20 1 0 0 0 0
13 23 1 0 0 0 0
14 16 1 0 0 0 0
14 21 1 0 0 0 0
15 16 1 0 0 0 0
15 24 1 0 0 0 0
15 25 1 0 0 0 0
16 26 1 0 0 0 0
16 27 1 0 0 0 0
17 22 1 0 0 0 0
17 28 1 0 0 0 0
17 29 1 0 0 0 0
18 30 1 0 0 0 0
18 31 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,6S,7S,8R,10R,13R,14R)-7,8,13,14-tetrahydroxy-6,7,13-trimethyl-4,9-dioxatetracyclo[6.5.1.01,10.06,10]tetradecan-3-one
4.2 InChl
InChI=1S/C15H22O7/c1-10-7-21-8(16)6-13-9(17)15(20,12(10,3)19)22-14(10,13)5-4-11(13,2)18/h9,17-20H,4-7H2,1-3H3/t9-,10+,11-,12+,13-,14-,15-/m1/s1
4.3 InChlKey
MZCABNVLPYZNLM-NKHBCJIASA-N
4.4 Canonical SMILES
C[C@]1(CC[C@]23[C@@]14CC(=O)OC[C@]2([C@]([C@@]([C@@H]4O)(O3)O)(C)O)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
