3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 56 0 1 0 0 0 0 0999 V2000
-0.6232 -1.5307 0.2522 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4915 0.5109 -0.4182 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3431 0.9159 0.0869 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9587 -0.6784 -0.1955 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2187 0.8505 1.0660 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3548 -0.4769 0.4443 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5447 -0.9331 1.5437 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1029 0.8964 -0.0157 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5840 0.1166 1.8041 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7511 -0.9965 0.2365 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5590 1.0054 0.5428 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7433 2.0750 0.5287 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5095 -0.2264 -0.8581 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1024 -1.8405 2.6206 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9981 1.1430 -0.3844 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2324 1.7965 0.7624 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8167 -0.8659 -1.3374 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5724 3.2949 -0.3894 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8394 -0.2475 -0.4242 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8803 -2.3826 -1.3374 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7957 0.4885 -0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6441 -0.0562 -1.1259 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2459 0.9090 -2.1037 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8216 -1.3902 -1.1262 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2658 -2.3777 -0.1498 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1285 0.9141 -1.1122 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2735 0.7088 2.6728 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5312 -0.3676 2.0416 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6747 -2.0513 -0.0511 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3095 -0.9827 1.1798 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8402 2.0399 0.7714 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3472 2.3677 1.5114 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8404 -0.1120 -1.7201 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9648 -2.3253 3.0897 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5604 -2.6322 2.2559 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4339 -1.2825 3.3947 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0715 1.8371 -1.2304 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7402 2.7365 1.0216 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3454 1.1950 1.6744 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0411 -0.4998 -2.3482 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9611 3.0970 -1.3937 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4824 3.5714 -0.4867 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1036 4.1638 0.0136 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0561 -2.8105 -1.9166 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8185 -2.7234 -1.7898 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8536 -2.7948 -0.3230 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8713 0.3984 -2.8431 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8699 1.6401 -1.5801 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4571 1.4457 -2.6402 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4403 -1.8210 -1.9114 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0855 -2.9559 0.2889 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7040 -1.9311 0.6719 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6021 -3.0745 -0.6712 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
2 11 1 0 0 0 0
2 21 1 0 0 0 0
3 15 1 0 0 0 0
3 19 1 0 0 0 0
4 19 2 0 0 0 0
5 21 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
7 9 1 0 0 0 0
7 14 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 26 1 0 0 0 0
9 11 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 13 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
12 16 1 0 0 0 0
12 18 1 0 0 0 0
12 32 1 0 0 0 0
13 15 1 0 0 0 0
13 17 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 16 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 19 1 0 0 0 0
17 20 1 0 0 0 0
17 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
22 24 2 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
24 25 1 0 0 0 0
24 50 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,3R,4S,7R,9R,10R,11S,13R)-4,9,13-trimethyl-5-oxo-6,14-dioxatetracyclo[8.4.0.01,13.03,7]tetradecan-11-yl] (Z)-2-methylbut-2-enoate
4.2 InChl
InChI=1S/C20H28O5/c1-6-10(2)17(21)24-15-9-19(5)20(25-19)8-13-12(4)18(22)23-14(13)7-11(3)16(15)20/h6,11-16H,7-9H2,1-5H3/b10-6-/t11-,12+,13-,14-,15+,16-,19-,20+/m1/s1
4.3 InChlKey
MDEMEQWVIWOHHX-BTOXULHUSA-N
4.4 Canonical SMILES
C/C=C(/C)\C(=O)O[C@H]1C[C@@]2([C@]3([C@@H]1[C@@H](C[C@@H]4[C@H](C3)[C@@H](C(=O)O4)C)C)O2)C
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
