3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 47 0 1 0 0 0 0 0999 V2000
1.4484 0.6766 2.1565 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5321 2.1296 0.2792 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8392 -1.2593 -1.6901 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6523 -1.9583 1.2582 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7135 0.6014 -0.6682 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6079 -0.2864 1.4522 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3439 0.5673 0.6407 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3630 -0.5472 -0.5649 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6902 0.2493 0.3616 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9422 0.9172 -0.6779 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4771 1.1490 -0.3883 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2813 1.2259 1.1076 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6367 -0.9508 0.5936 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8226 -1.1575 0.7221 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6550 -0.0187 0.3681 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2041 1.7669 0.1088 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3181 -1.0299 0.8114 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9098 2.3449 -0.8644 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8886 -0.6656 -0.6176 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5736 2.6474 -0.6334 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6686 -2.2041 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7347 -0.3077 -0.4396 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7625 -2.5170 -0.7929 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7857 -1.5773 -1.0202 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7901 0.2041 -1.5206 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1619 -0.9212 2.2171 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5140 1.5289 0.0323 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1646 1.2822 -1.6894 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1370 1.7385 1.5561 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0587 -2.2289 0.7459 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2585 -0.6902 1.6126 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5152 3.0470 -1.4337 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1968 -1.7172 -0.6016 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2831 -0.2409 -1.5479 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3639 -0.1526 0.2249 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1511 3.5666 -1.0284 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8745 -2.9236 0.1803 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2040 -0.8598 -2.4982 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8217 -3.4964 -1.2605 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5938 -1.9036 -1.6674 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4778 1.0531 -1.5910 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4382 -0.0118 -2.5350 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3520 -0.6323 -1.0915 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 12 1 0 0 0 0
2 12 1 0 0 0 0
2 16 1 0 0 0 0
3 8 1 0 0 0 0
3 38 1 0 0 0 0
4 17 2 0 0 0 0
5 22 1 0 0 0 0
5 25 1 0 0 0 0
6 7 1 0 0 0 0
6 13 1 0 0 0 0
6 26 1 0 0 0 0
7 9 1 0 0 0 0
7 16 2 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 19 1 0 0 0 0
9 11 2 0 0 0 0
9 17 1 0 0 0 0
10 11 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 18 1 0 0 0 0
12 15 1 0 0 0 0
12 29 1 0 0 0 0
13 15 2 0 0 0 0
13 21 1 0 0 0 0
14 17 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 22 1 0 0 0 0
16 20 1 0 0 0 0
18 20 2 0 0 0 0
18 32 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
20 36 1 0 0 0 0
21 23 2 0 0 0 0
21 37 1 0 0 0 0
22 24 2 0 0 0 0
23 24 1 0 0 0 0
23 39 1 0 0 0 0
24 40 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,6R,13R)-6-hydroxy-15-methoxy-6-methyl-12,20-dioxapentacyclo[11.6.1.02,11.03,8.014,19]icosa-2(11),3(8),9,14(19),15,17-hexaen-4-one
4.2 InChl
InChI=1S/C20H18O5/c1-20(22)8-10-6-7-14-17(15(10)12(21)9-20)18-11-4-3-5-13(23-2)16(11)19(24-14)25-18/h3-7,18-19,22H,8-9H2,1-2H3/t18-,19+,20-/m1/s1
4.3 InChlKey
ISGQBJQUSREOJM-HSALFYBXSA-N
4.4 Canonical SMILES
C[C@]1(CC2=C(C(=O)C1)C3=C(C=C2)O[C@@H]4C5=C([C@H]3O4)C=CC=C5OC)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
