3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 57 0 1 0 0 0 0 0999 V2000
2.5708 0.2546 -0.2293 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8200 -0.3488 -2.0883 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4037 1.4114 -0.5500 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4161 -1.6263 2.4117 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7426 -0.2499 -0.1023 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5356 -2.4894 2.3398 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7043 2.2914 -0.2663 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2447 -1.0604 -1.6591 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9933 -0.8474 -1.0391 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8200 -0.0188 1.1415 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7463 -1.5440 -1.6375 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7897 -1.7891 -0.1255 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0428 -0.9363 1.1020 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6245 -0.5594 -2.0510 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1609 0.1556 -0.9194 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6276 -0.6668 1.8154 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1353 1.3000 1.8457 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1199 -2.4389 -2.8287 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4729 -0.6605 0.3080 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3521 -0.9160 1.4687 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6616 -1.2465 0.4996 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6211 -1.8648 1.8274 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8748 -1.3466 -0.3510 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4863 2.3988 -0.2463 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2461 3.6437 0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9013 -0.2293 -0.8294 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5868 3.9354 -0.4829 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3443 4.4713 0.9926 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7122 0.9770 -0.4644 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3155 -2.2125 -0.8831 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7195 -2.1515 -0.5752 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2020 -2.6665 0.1687 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1856 -1.5312 2.0097 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9576 -0.3522 0.9380 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1110 -1.1351 -2.6305 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0385 0.1941 -2.7334 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1096 0.3877 -1.4232 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8937 -1.0184 2.8171 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9174 1.8531 1.3131 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4692 1.1369 2.8763 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2561 1.9530 1.8755 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4563 -1.8488 -3.6876 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2556 -3.0298 -3.1512 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9160 -3.1407 -2.5595 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7173 -0.2277 -1.7353 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4020 -2.2870 -0.1489 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5939 -1.3559 -1.4109 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9760 4.9079 -0.1630 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5122 3.9533 -1.5753 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3221 3.1778 -0.2031 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1360 5.3947 1.3001 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3135 4.2546 1.4300 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9795 0.9368 0.5945 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6317 0.9892 -1.0565 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1445 1.8847 -0.6842 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
2 9 1 0 0 0 0
2 45 1 0 0 0 0
3 15 1 0 0 0 0
3 24 1 0 0 0 0
4 20 1 0 0 0 0
4 22 1 0 0 0 0
5 23 1 0 0 0 0
5 26 1 0 0 0 0
6 22 2 0 0 0 0
7 24 2 0 0 0 0
8 26 2 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
10 13 1 0 0 0 0
10 16 1 0 0 0 0
10 17 1 0 0 0 0
11 14 1 0 0 0 0
11 18 1 0 0 0 0
11 30 1 0 0 0 0
12 13 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 15 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 19 1 0 0 0 0
15 37 1 0 0 0 0
16 20 2 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 20 1 0 0 0 0
19 21 2 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
24 25 1 0 0 0 0
25 27 1 0 0 0 0
25 28 2 0 0 0 0
26 29 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 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
4. 国际命名与标识
4.1 IUPAC Name
[(1R,2E,8S,10R,11S)-6-(acetyloxymethyl)-11-hydroxy-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-8-yl] 2-methylprop-2-enoate
4.2 InChl
InChI=1S/C21H26O8/c1-11(2)18(23)27-15-8-12(3)21(25)7-6-20(5,29-21)9-16-17(15)14(19(24)28-16)10-26-13(4)22/h9,12,15,25H,1,6-8,10H2,2-5H3/b16-9+/t12-,15+,20-,21+/m1/s1
4.3 InChlKey
YKIDGUZXBGGNBZ-GUNZAYKBSA-N
4.4 Canonical SMILES
CC1CC(C2=C(C(=O)OC2=CC3(CCC1(O3)O)C)COC(=O)C)OC(=O)C(=C)C
4.5 lsomeric SMILES
C[C@@H]1C[C@@H](C\2=C(C(=O)O/C2=C/[C@]3(CC[C@@]1(O3)O)C)COC(=O)C)OC(=O)C(=C)C
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
