3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 64 0 1 0 0 0 0 0999 V2000
-4.9055 -1.0612 0.0580 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0263 -1.6626 1.2113 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8133 -0.0496 -0.9926 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6895 0.5900 -0.2863 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8952 0.0513 -0.5555 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0236 1.1034 0.1216 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7662 0.5189 0.7725 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0615 -0.2595 -0.2891 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1181 0.8624 -0.9874 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1050 -0.6495 -1.6556 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3599 -0.9046 0.3447 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0077 1.8614 0.9967 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8088 -1.2593 -1.0966 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2638 1.9445 0.1169 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0846 1.6343 1.3981 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2031 -0.1949 -1.0425 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5671 -0.9836 0.3525 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0676 0.0905 1.2735 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3233 -1.2967 -0.8148 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4839 1.2173 1.7167 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0141 -2.1666 1.1718 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4867 -0.2379 1.6895 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7388 -1.6740 -0.3666 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3795 -0.5861 0.4966 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6338 0.3031 -0.9513 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8846 0.7536 -0.9641 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9368 2.0553 -1.7183 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6845 1.8105 -0.6539 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0606 -0.1664 1.5753 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4003 0.4933 -1.0193 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9897 1.3508 -1.9604 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8496 0.0655 -2.4479 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6965 -1.4442 -2.1258 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6457 2.8563 1.2741 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2242 1.3130 1.9207 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2328 -1.6597 -1.9381 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0809 -2.1159 -0.4726 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3202 2.9317 -0.3571 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1585 1.8365 0.7349 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1379 2.5015 0.7282 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3986 1.9772 2.3211 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1043 -0.7890 -1.9602 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4019 -0.4634 -1.5261 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9117 -2.1408 -1.3812 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0433 1.8945 2.3578 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6384 -2.9759 0.5374 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2569 -1.9576 1.9345 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8854 -2.5736 1.6958 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4609 -1.0875 2.3827 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9359 0.5941 2.2473 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3542 -1.8678 -1.2537 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7047 -2.6138 0.1975 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3295 -0.9761 0.8834 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8380 1.0662 -1.7080 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3264 -0.5315 -1.1087 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8718 0.7019 0.0390 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9686 1.2986 -0.3906 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6103 2.8797 -1.0779 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9622 2.2511 -2.0439 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2857 1.9944 -2.5946 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 17 1 0 0 0 0
2 17 2 0 0 0 0
3 26 2 0 0 0 0
4 24 1 0 0 0 0
4 26 1 0 0 0 0
4 57 1 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 17 1 0 0 0 0
6 7 1 0 0 0 0
6 12 1 0 0 0 0
6 28 1 0 0 0 0
7 8 1 0 0 0 0
7 15 1 0 0 0 0
7 29 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
8 30 1 0 0 0 0
9 14 1 0 0 0 0
9 16 1 0 0 0 0
9 31 1 0 0 0 0
10 13 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 18 1 0 0 0 0
11 19 1 0 0 0 0
11 21 1 0 0 0 0
12 14 1 0 0 0 0
12 34 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 38 1 0 0 0 0
14 39 1 0 0 0 0
15 20 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 25 1 0 0 0 0
16 42 1 0 0 0 0
18 20 2 0 0 0 0
18 22 1 0 0 0 0
19 23 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 45 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 24 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
23 24 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
24 53 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
25 56 1 0 0 0 0
26 27 1 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
27 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(1R,2S,5S,6S,9R,12S,13R,16R)-6,13-dimethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]acetamide
4.2 InChl
InChI=1S/C23H33NO3/c1-13-18-6-7-20-17-5-4-15-12-16(24-14(2)25)8-10-22(15,3)19(17)9-11-23(18,20)21(26)27-13/h4,13,16-20H,5-12H2,1-3H3,(H,24,25)/t13-,16+,17+,18+,19-,20-,22-,23-/m0/s1
4.3 InChlKey
MFYNPKUAXIUSHE-IEGXLHPXSA-N
4.4 Canonical SMILES
C[C@H]1[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@H](C5)NC(=O)C)C)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
