3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 62 0 1 0 0 0 0 0999 V2000
4.9812 0.1744 1.2137 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7540 -0.0180 0.3152 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6666 2.8923 -0.4639 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1514 -0.1508 2.5332 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5245 1.0539 -1.5760 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6545 -0.8096 0.6002 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8784 -0.6509 0.7070 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8277 0.5363 0.1952 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0408 -1.7809 -0.5397 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1896 -0.4440 -0.9438 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3157 0.5820 0.4424 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5614 -0.2808 -0.6341 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5640 -1.8271 -0.7383 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6043 -1.9132 1.2229 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9654 -0.8861 -0.4925 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7048 -2.2272 0.2022 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7274 -0.5258 -1.0732 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3656 0.5118 -0.1423 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3646 1.9037 -0.2629 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3055 -1.4769 -1.8201 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8524 -0.8041 -1.8567 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6287 0.1416 1.4455 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8685 1.9292 -0.4428 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9265 -2.8722 0.8393 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4936 0.9158 -0.3601 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2866 1.7530 0.6279 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4640 3.1778 0.1099 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6360 1.0958 0.8919 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0137 -1.2406 1.5440 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0911 0.1490 1.4311 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7386 -2.7978 -0.2546 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8057 -0.0383 -1.8913 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8363 1.1197 -0.3855 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1063 1.1792 1.3402 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6115 0.8117 -0.7224 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0119 -2.3053 0.1432 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8132 -2.4721 -1.5910 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9382 -2.7721 1.3543 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0338 -1.6973 2.2093 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4546 -1.0701 -1.4574 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2944 -2.9310 -0.5346 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0836 -1.5260 -0.7983 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0269 -0.3463 -2.1122 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4573 0.4647 -0.2033 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7206 -1.8500 -2.7525 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3224 -0.6253 -2.8203 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1105 2.2278 -1.4664 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2824 2.6435 0.2757 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3609 -2.2392 1.6200 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6603 -3.8310 1.2963 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6990 -3.0582 0.0863 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7165 1.8098 1.5636 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0487 3.1983 -0.8166 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9786 3.7997 0.8497 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4924 3.6367 -0.1031 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5045 0.0811 1.2834 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2143 1.6691 1.6236 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2271 1.0178 -0.0274 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 22 1 0 0 0 0
2 15 1 0 0 0 0
2 25 1 0 0 0 0
3 19 2 0 0 0 0
4 22 2 0 0 0 0
5 25 2 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 29 1 0 0 0 0
7 12 1 0 0 0 0
7 14 1 0 0 0 0
7 30 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 19 1 0 0 0 0
8 22 1 0 0 0 0
9 13 1 0 0 0 0
9 20 1 0 0 0 0
9 31 1 0 0 0 0
10 13 1 0 0 0 0
10 17 1 0 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 15 1 0 0 0 0
12 21 1 0 0 0 0
12 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 16 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 16 1 0 0 0 0
15 40 1 0 0 0 0
16 24 1 0 0 0 0
16 41 1 0 0 0 0
17 18 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 23 1 0 0 0 0
18 44 1 0 0 0 0
19 23 1 0 0 0 0
20 21 2 0 0 0 0
20 45 1 0 0 0 0
21 46 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
26 52 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
28 56 1 0 0 0 0
28 57 1 0 0 0 0
28 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,3R,4S,6R,7R,8R,11R,13R,15S)-6-methyl-17,18-dioxo-16-oxapentacyclo[13.2.2.01,13.03,11.04,8]nonadec-9-en-7-yl] 2-methylpropanoate
4.2 InChl
InChI=1S/C23H30O5/c1-11(2)21(25)28-20-12(3)6-17-16(20)5-4-13-7-14-8-15-9-19(24)23(14,10-18(13)17)22(26)27-15/h4-5,11-18,20H,6-10H2,1-3H3/t12-,13+,14-,15+,16-,17-,18-,20-,23-/m1/s1
4.3 InChlKey
WSWQMVNLCCKQMH-NFECPIQCSA-N
4.4 Canonical SMILES
C[C@@H]1C[C@H]2[C@@H]3C[C@@]45[C@@H](C[C@@H](CC4=O)OC5=O)C[C@@H]3C=C[C@H]2[C@@H]1OC(=O)C(C)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
