3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 54 0 1 0 0 0 0 0999 V2000
0.7036 2.1809 0.1339 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2370 -1.8967 1.0777 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1137 -3.1366 -0.0335 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0525 -2.0858 -0.5543 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2948 1.8186 -2.1196 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7672 -0.5588 0.9520 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8656 3.1804 0.6094 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2894 0.7756 -0.7710 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1113 1.8899 0.2663 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3807 -0.2312 -0.3991 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9662 2.8461 -0.0966 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0813 -1.1050 0.8205 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9333 -2.0724 0.5590 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5733 -1.6815 1.1204 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9812 4.0730 0.8085 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3940 -2.3794 0.4440 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2258 1.1000 -0.4386 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5192 -0.2402 -0.7436 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0005 1.7461 -0.9396 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2340 -1.9947 -1.0024 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6049 -1.0837 -1.5200 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7197 -0.7905 -0.2714 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1111 1.8692 0.3269 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6011 -0.0230 0.4932 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2962 1.3032 0.7930 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8005 -2.3126 -1.7449 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7307 -1.1909 2.2298 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5602 1.2354 -1.7300 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3489 0.2474 -0.9435 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9079 1.4510 1.2492 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0516 2.4493 0.3422 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5574 -0.8783 -1.2691 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3277 0.3004 -0.2383 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0557 3.1788 -1.1376 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8839 -0.5217 1.7229 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5845 -1.9384 2.1859 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4496 -0.5971 1.0468 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8672 3.7878 1.8602 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1400 4.7325 0.5686 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9106 4.6395 0.6963 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5153 -2.1534 1.0112 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5158 -3.4682 0.4976 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 -2.3772 0.2632 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8748 -2.5279 -1.7026 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6056 -0.9107 -2.5929 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9935 1.8926 1.3837 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5963 3.5365 1.1432 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9488 -3.3903 -1.8554 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7815 -1.8316 -1.6792 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2625 -1.9436 -2.6236 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7293 -1.5784 2.4490 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0239 -2.0268 2.2269 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4566 -0.4698 3.0063 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 19 1 0 0 0 0
2 12 1 0 0 0 0
2 43 1 0 0 0 0
3 13 2 0 0 0 0
4 22 1 0 0 0 0
4 26 1 0 0 0 0
5 19 2 0 0 0 0
6 24 1 0 0 0 0
6 27 1 0 0 0 0
7 23 1 0 0 0 0
7 47 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 11 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 12 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 15 1 0 0 0 0
11 34 1 0 0 0 0
12 13 1 0 0 0 0
12 35 1 0 0 0 0
13 14 1 0 0 0 0
14 16 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 20 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
17 23 1 0 0 0 0
18 21 1 0 0 0 0
18 22 1 0 0 0 0
20 21 2 0 0 0 0
20 44 1 0 0 0 0
21 45 1 0 0 0 0
22 24 2 0 0 0 0
23 25 2 0 0 0 0
24 25 1 0 0 0 0
25 46 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
27 51 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4S,8S,12Z)-8,18-dihydroxy-15,16-dimethoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,9-dione
4.2 InChl
InChI=1S/C20H26O7/c1-12-7-6-10-15(22)14(21)9-5-4-8-13-18(20(24)27-12)16(23)11-17(25-2)19(13)26-3/h4,8,11-12,15,22-23H,5-7,9-10H2,1-3H3/b8-4-/t12-,15-/m0/s1
4.3 InChlKey
IXWZTCKQQIAFGC-XBVBBBPISA-N
4.4 Canonical SMILES
C[C@H]1CCC[C@@H](C(=O)CC/C=C\C2=C(C(=CC(=C2OC)OC)O)C(=O)O1)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
