3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 60 0 1 0 0 0 0 0999 V2000
-2.3218 -0.2205 -0.2920 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3677 0.8040 1.5412 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3354 1.2108 -0.4139 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1390 -2.7370 -1.4691 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9917 0.2468 -0.0188 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3531 -3.0698 -0.9913 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4651 3.0946 0.6391 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4831 0.6011 1.7095 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7918 -0.4013 1.0473 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4287 -1.4427 -1.0189 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5802 -0.7843 1.9390 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8476 -1.4933 0.9053 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2430 -2.4048 -0.1388 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4149 0.2359 1.8521 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3527 0.3851 0.5210 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0831 -2.0446 -1.3480 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1740 -1.1057 -2.3142 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9871 -0.9264 3.4159 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8677 -0.8809 -0.1136 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1888 -1.8199 -0.9768 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1466 -1.2643 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0190 1.5276 0.5080 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3132 -2.4479 -0.8477 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2936 -0.7110 0.7640 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1934 2.5557 -0.2392 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9647 3.2846 -1.2844 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0746 0.8310 0.5793 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1704 2.6735 -2.6364 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4546 4.4899 -0.9591 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7080 1.8137 -0.3583 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1827 -1.7564 1.6271 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7997 -1.1020 0.5324 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0805 -2.0140 1.8372 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6030 -3.1490 0.3519 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0050 -2.9622 -0.6939 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3272 -0.0572 2.6085 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7914 1.2182 2.1644 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2546 0.9457 0.8014 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2016 -2.9048 -2.0151 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1323 -0.6185 -2.1005 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3707 -1.9996 -2.9164 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5988 -0.4030 -2.9274 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3677 0.0163 3.8227 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1272 -1.2271 4.0248 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7556 -1.6921 3.5513 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5355 2.3716 0.9756 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7724 0.9364 -0.0181 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3006 1.9469 -0.1993 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9778 -1.5181 1.0537 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9422 -0.2410 1.6903 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2162 2.3308 -3.0498 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8495 1.8194 -2.5696 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6003 3.3872 -3.3471 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0265 5.0720 -1.6747 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3087 4.9277 0.0230 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9902 2.5973 -0.6134 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5708 2.2765 0.1293 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0516 1.2980 -1.2585 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 22 1 0 0 0 0
3 15 1 0 0 0 0
3 25 1 0 0 0 0
4 20 1 0 0 0 0
4 23 1 0 0 0 0
5 24 1 0 0 0 0
5 27 1 0 0 0 0
6 23 2 0 0 0 0
7 25 2 0 0 0 0
8 27 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 31 1 0 0 0 0
12 13 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 15 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 19 1 0 0 0 0
15 38 1 0 0 0 0
16 20 2 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 20 1 0 0 0 0
19 21 2 0 0 0 0
21 23 1 0 0 0 0
21 24 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
24 49 1 0 0 0 0
24 50 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 51 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
30 56 1 0 0 0 0
30 57 1 0 0 0 0
30 58 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-methoxy-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/C22H28O8/c1-12(2)19(24)28-16-9-13(3)22(26-6)8-7-21(5,30-22)10-17-18(16)15(20(25)29-17)11-27-14(4)23/h10,13,16H,1,7-9,11H2,2-6H3/b17-10+/t13-,16+,21-,22+/m1/s1
4.3 InChlKey
YWFWDFNNMSZVOA-JXRWWANWSA-N
4.4 Canonical SMILES
CC1CC(C2=C(C(=O)OC2=CC3(CCC1(O3)OC)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)OC)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
