3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 59 0 1 0 0 0 0 0999 V2000
2.5220 0.2009 -0.4087 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4762 0.0072 0.8644 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4480 -1.4431 1.9621 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4834 -1.2538 0.0748 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1039 2.5118 -1.5757 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1301 0.1824 0.2648 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3210 2.7861 -1.0785 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5956 -1.6929 -0.8087 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1448 -4.2985 0.3482 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3101 -0.2477 2.2037 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1586 0.5733 0.8207 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3536 -0.0107 2.0049 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5171 1.3018 -1.3130 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2630 2.0984 0.7920 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4254 2.3657 -0.6897 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8489 0.3452 1.9875 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0580 -0.1970 0.8539 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1310 1.8630 -1.5399 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9583 0.4215 3.3530 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0788 0.7986 -2.6446 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6907 0.8776 0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0972 1.6911 -1.0253 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9841 1.2115 0.1183 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2438 2.2465 -0.8852 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0710 0.7509 1.0209 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3986 -1.9280 -0.7205 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3075 -3.0039 -1.4722 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5036 -3.6955 -0.8883 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1963 -0.2815 0.9860 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1893 -3.3314 -2.6745 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2305 -0.8495 0.0618 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1075 2.4850 1.3705 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3474 2.5848 1.1419 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4734 2.1988 -0.9697 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1722 3.3948 -0.9651 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4229 -0.0637 2.9177 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7114 1.4286 2.0951 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8586 -0.6903 1.4186 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1643 2.6264 -2.3256 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0083 0.1189 3.4328 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4413 -0.0649 4.1887 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8956 1.5042 3.5001 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4361 0.0183 -3.0701 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0641 0.3389 -2.5035 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1775 1.6049 -3.3795 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3962 -0.9164 1.1566 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9417 -1.8043 2.7097 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7235 0.0210 1.7566 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4542 1.6158 1.5772 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8832 -4.4806 -1.5509 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3138 -2.9802 -0.7123 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2682 -4.1114 -3.2749 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0558 -2.8340 -3.0980 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8053 -1.6842 -0.5011 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5890 -0.0706 -0.6158 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0770 -1.2191 0.6475 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9466 -4.7179 0.7043 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 13 1 0 0 0 0
2 11 1 0 0 0 0
2 46 1 0 0 0 0
3 12 1 0 0 0 0
3 47 1 0 0 0 0
4 17 1 0 0 0 0
4 26 1 0 0 0 0
5 22 1 0 0 0 0
5 24 1 0 0 0 0
6 25 1 0 0 0 0
6 29 1 0 0 0 0
7 24 2 0 0 0 0
8 26 2 0 0 0 0
9 28 1 0 0 0 0
9 57 1 0 0 0 0
10 29 2 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
12 16 1 0 0 0 0
12 19 1 0 0 0 0
13 15 1 0 0 0 0
13 18 1 0 0 0 0
13 20 1 0 0 0 0
14 15 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 17 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 21 1 0 0 0 0
17 38 1 0 0 0 0
18 22 2 0 0 0 0
18 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 22 1 0 0 0 0
21 23 2 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
27 30 2 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
29 31 1 0 0 0 0
30 52 1 0 0 0 0
30 53 1 0 0 0 0
31 54 1 0 0 0 0
31 55 1 0 0 0 0
31 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,2E,8S,10R,11S)-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-(hydroxymethyl)prop-2-enoate
4.2 InChl
InChI=1S/C21H26O10/c1-11(9-22)17(24)29-15-8-20(4,26)21(27)6-5-19(3,31-21)7-14-16(15)13(18(25)30-14)10-28-12(2)23/h7,15,22,26-27H,1,5-6,8-10H2,2-4H3/b14-7+/t15-,19+,20+,21-/m0/s1
4.3 InChlKey
KSDTVMYGKXHKCB-YWZRXWCYSA-N
4.4 Canonical SMILES
CC(=O)OCC1=C2C(CC(C3(CCC(O3)(C=C2OC1=O)C)O)(C)O)OC(=O)C(=C)CO
4.5 lsomeric SMILES
CC(=O)OCC1=C/2[C@H](C[C@@]([C@@]3(CC[C@@](O3)(/C=C2/OC1=O)C)O)(C)O)OC(=O)C(=C)CO
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
