3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 1 0 0 0 0 0999 V2000
-0.9450 0.2831 1.2585 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3591 -0.1243 1.4963 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8910 -1.9243 1.5597 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4293 -2.2232 -0.0955 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7992 1.1211 -0.2687 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7369 0.7485 -0.1098 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5996 -0.2367 -0.2769 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1419 -0.1612 0.0056 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2620 1.9993 0.9309 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1586 -0.4120 -0.9948 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2432 -1.1007 -1.5127 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7070 1.9390 -0.3095 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2228 -1.0506 -1.9627 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1290 -0.0224 0.2837 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4396 0.7925 1.1815 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7752 2.1528 1.0302 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0232 1.9439 -1.5639 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1538 1.4653 -0.0911 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4174 -0.8175 -0.7757 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0387 0.1942 -1.1915 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5281 -0.5563 0.5636 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5781 -1.5415 0.4558 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3985 -0.4747 -0.6901 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4650 -1.9943 1.0772 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1726 -0.7912 0.5712 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8096 2.9965 0.8693 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9179 1.5705 1.8795 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8500 -0.8088 -2.3764 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5088 -2.1449 -1.3035 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4915 2.7377 0.4095 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6250 2.3666 -1.3149 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2832 -0.4994 -2.9094 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5513 -2.0701 -2.2021 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1046 0.3680 2.1368 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5232 0.9312 1.2931 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1746 2.6874 0.1626 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0149 2.7675 1.9062 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5481 2.9289 -1.4910 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6164 1.4623 -2.4549 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0756 2.1412 -1.7601 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6039 2.0608 0.7128 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7245 1.6613 -1.0050 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8518 -1.6460 -1.3189 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0987 0.1763 -0.9053 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9369 -0.5146 -2.0194 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8489 1.1941 -1.5809 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9938 0.0455 1.3555 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3908 -0.8905 -0.4773 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5651 0.5575 -1.0102 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9979 -1.0395 -1.5364 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8513 -2.0785 1.9799 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4706 -2.3396 1.3444 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0766 -2.6956 0.3323 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1578 -2.8171 1.8660 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 6 1 0 0 0 0
2 14 1 0 0 0 0
3 22 1 0 0 0 0
3 54 1 0 0 0 0
4 22 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 17 1 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 25 1 0 0 0 0
8 15 1 0 0 0 0
8 20 1 0 0 0 0
8 22 1 0 0 0 0
9 16 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 13 1 0 0 0 0
10 19 2 0 0 0 0
11 13 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 18 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 18 1 0 0 0 0
14 19 1 0 0 0 0
14 21 1 0 0 0 0
15 16 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 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
19 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 23 1 0 0 0 0
21 24 1 0 0 0 0
21 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2S,6R,7R,12R)-2,6-dimethyl-12-propan-2-yl-13,14-dioxatetracyclo[10.2.2.01,10.02,7]hexadec-10-ene-6-carboxylic acid
4.2 InChl
InChI=1S/C20H30O4/c1-13(2)19-10-11-20(24-23-19)14(12-19)6-7-15-17(3,16(21)22)8-5-9-18(15,20)4/h12-13,15H,5-11H2,1-4H3,(H,21,22)/t15-,17+,18-,19-,20+/m0/s1
4.3 InChlKey
OOHFJWCHEFCJDC-AXDKOMKPSA-N
4.4 Canonical SMILES
CC(C)C12CCC3(C(=C1)CCC4C3(CCCC4(C)C(=O)O)C)OO2
4.5 lsomeric SMILES
CC(C)[C@]12CC[C@]3(C(=C1)CC[C@@H]4[C@@]3(CCC[C@@]4(C)C(=O)O)C)OO2
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
