3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 58 0 1 0 0 0 0 0999 V2000
2.5607 -0.0715 -0.3799 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5008 -0.2241 0.9201 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4160 -1.4995 2.1238 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4681 -1.4042 0.2123 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9730 2.2585 -1.7705 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0905 0.2085 0.2418 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1807 2.6547 -1.3159 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6221 -1.8436 -0.6461 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2941 -0.0086 2.2017 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2050 0.3831 0.8174 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3739 -0.0663 2.0415 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6002 0.9462 -1.3762 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3652 1.8953 0.6574 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5440 2.0267 -0.8406 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8833 0.3408 1.9819 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0378 -0.2649 0.8927 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2365 1.5351 -1.6616 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9879 0.4593 3.3517 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1490 0.3091 -2.6549 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6269 0.7542 -0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0006 1.4530 -1.1434 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9077 1.1430 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1248 2.0955 -1.0684 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0147 0.8020 0.9539 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4349 -2.1126 -0.5283 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2372 -3.2721 -1.1782 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1762 -0.1522 0.9924 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7008 -3.5128 -0.9682 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5193 -4.0719 -1.9441 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2264 -0.7607 0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2207 2.2999 1.2066 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4665 2.4429 0.9568 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3299 3.0363 -1.2062 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5864 1.7983 -1.0972 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4384 0.0299 2.9408 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7852 1.4337 1.9940 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8584 -0.6780 1.4918 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3013 2.2255 -2.5102 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0257 0.1271 3.4655 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4498 0.0664 4.2225 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9643 1.5523 3.4039 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2850 1.0455 -3.4544 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1138 -0.1763 -2.4659 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4775 -0.4776 -3.0196 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3856 -1.1157 1.2899 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8939 -1.7757 2.8963 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6975 0.1269 1.7527 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3686 1.7253 1.4301 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0439 -4.4160 -1.4843 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9221 -3.6407 0.0963 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2881 -2.6734 -1.3525 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0880 -4.9332 -2.4448 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5795 -3.9021 -2.0995 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8295 -1.6559 -0.3721 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5531 -0.0312 -0.6323 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0885 -1.0473 0.7222 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 12 1 0 0 0 0
2 10 1 0 0 0 0
2 45 1 0 0 0 0
3 11 1 0 0 0 0
3 46 1 0 0 0 0
4 16 1 0 0 0 0
4 25 1 0 0 0 0
5 21 1 0 0 0 0
5 23 1 0 0 0 0
6 24 1 0 0 0 0
6 27 1 0 0 0 0
7 23 2 0 0 0 0
8 25 2 0 0 0 0
9 27 2 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
11 15 1 0 0 0 0
11 18 1 0 0 0 0
12 14 1 0 0 0 0
12 17 1 0 0 0 0
12 19 1 0 0 0 0
13 14 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 16 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 20 1 0 0 0 0
16 37 1 0 0 0 0
17 21 2 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 21 1 0 0 0 0
20 22 2 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
25 26 1 0 0 0 0
26 28 1 0 0 0 0
26 29 2 0 0 0 0
27 30 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2E)-6-(acetyloxymethyl)-10,11-dihydroxy-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/C21H26O9/c1-11(2)17(23)28-15-9-20(5,25)21(26)7-6-19(4,30-21)8-14-16(15)13(18(24)29-14)10-27-12(3)22/h8,15,25-26H,1,6-7,9-10H2,2-5H3/b14-8+
4.3 InChlKey
BZQDHZDSIXPDSS-RIYZIHGNSA-N
4.4 Canonical SMILES
CC(=C)C(=O)OC1CC(C2(CCC(O2)(C=C3C1=C(C(=O)O3)COC(=O)C)C)O)(C)O
4.5 lsomeric SMILES
CC(=C)C(=O)OC1CC(C2(CCC(O2)(/C=C/3\C1=C(C(=O)O3)COC(=O)C)C)O)(C)O
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
