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
-9.3773 -2.0664 0.5371 Br 0 0 0 0 0 0 0 0 0 0 0 0
2.8979 1.8170 0.4355 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2675 -3.0816 -0.1936 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9771 0.0355 -0.2353 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5469 2.8220 -1.6287 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0212 3.7054 0.0163 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0801 1.2097 1.2669 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0406 -0.1223 0.5173 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2651 2.2793 0.5252 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7646 -1.2402 1.2528 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1267 -3.2161 0.9096 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4603 -2.5633 0.5776 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4758 -3.8989 -0.2933 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2800 3.6042 1.2760 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9694 -2.9422 -1.3839 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8738 1.5201 -0.5689 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6575 0.1464 -0.8002 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8282 -2.0657 -0.9407 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2029 2.1366 -0.6824 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7528 -0.7527 -1.2172 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1778 2.3814 -0.2319 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6607 -0.3279 -0.6915 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7116 0.5281 -0.3458 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4703 1.8795 -0.1157 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0047 0.9592 0.1201 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3094 0.2251 0.2216 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1272 0.0978 -0.9012 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7042 -0.3308 1.4385 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3398 -0.5851 -0.8071 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9167 -1.0136 1.5328 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7346 -1.1408 0.4099 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6611 1.0608 2.2700 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1183 1.5408 1.3848 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4714 -0.0015 -0.4845 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9989 -0.4144 0.3711 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6883 2.4178 -0.4776 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4533 -1.3068 2.3009 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8476 -1.0756 1.2444 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3272 -3.9586 1.6908 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4464 -2.4754 1.3412 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6365 -4.5084 0.0654 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1895 -4.5960 -0.7499 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8291 3.4974 2.2688 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2997 3.9837 1.3915 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6881 4.3550 0.7417 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6104 -3.5501 -2.2237 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8024 -2.3401 -1.7656 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0395 -2.5562 -0.3761 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5575 -0.2898 -1.7830 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8940 -1.3727 -0.8872 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2426 2.5920 0.1538 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1031 1.7444 -0.6412 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7958 1.4227 1.0934 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9596 3.9369 -0.0688 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8296 0.5241 -1.8555 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0748 -0.2408 2.3199 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9650 -0.6759 -1.6915 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2093 -1.4414 2.4882 H 0 0 0 0 0 0 0 0 0 0 0 0
1 31 1 0 0 0 0
2 9 1 0 0 0 0
2 19 1 0 0 0 0
3 12 2 0 0 0 0
4 23 1 0 0 0 0
4 25 1 0 0 0 0
5 19 2 0 0 0 0
6 21 1 0 0 0 0
6 54 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 32 1 0 0 0 0
7 33 1 0 0 0 0
8 10 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 14 1 0 0 0 0
9 36 1 0 0 0 0
10 12 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
13 15 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 18 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 17 2 0 0 0 0
16 19 1 0 0 0 0
16 21 1 0 0 0 0
17 20 1 0 0 0 0
17 22 1 0 0 0 0
18 20 2 0 0 0 0
18 48 1 0 0 0 0
20 49 1 0 0 0 0
21 24 2 0 0 0 0
22 23 2 0 0 0 0
22 50 1 0 0 0 0
23 24 1 0 0 0 0
24 51 1 0 0 0 0
25 26 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 29 1 0 0 0 0
27 55 1 0 0 0 0
28 30 2 0 0 0 0
28 56 1 0 0 0 0
29 31 2 0 0 0 0
29 57 1 0 0 0 0
30 31 1 0 0 0 0
30 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4S,12E)-16-[(4-bromophenyl)methoxy]-18-hydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione
4.2 InChl
InChI=1S/C25H27BrO5/c1-17-6-5-9-21(27)8-4-2-3-7-19-14-22(15-23(28)24(19)25(29)31-17)30-16-18-10-12-20(26)13-11-18/h3,7,10-15,17,28H,2,4-6,8-9,16H2,1H3/b7-3+/t17-/m0/s1
4.3 InChlKey
CQZRVARHTUUNMB-GALSZHCDSA-N
4.4 Canonical SMILES
C[C@H]1CCCC(=O)CCC/C=C/C2=C(C(=CC(=C2)OCC3=CC=C(C=C3)Br)O)C(=O)O1
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
