3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 73 0 1 0 0 0 0 0999 V2000
-9.0984 0.3799 2.3055 F 0 0 0 0 0 0 0 0 0 0 0 0
1.6700 -4.6451 1.0012 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4806 -5.5283 -0.0932 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3626 3.2931 0.7928 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0262 2.1146 -1.1497 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4041 2.2303 0.5053 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0241 -0.1238 0.2464 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0823 -0.4642 -0.0205 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4965 -0.9319 -0.4318 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2148 -2.8589 -0.4423 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0097 -1.3522 -0.7028 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6553 -3.3161 -0.6629 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7164 -2.3986 -0.0594 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9059 1.0291 -0.3682 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5841 -0.0555 0.2074 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9298 -3.4072 0.9568 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3929 1.4228 -0.1350 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9948 1.8966 0.2585 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6719 -4.6282 0.0722 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3898 -0.9212 -0.3827 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5266 -3.7460 1.2365 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2521 -0.4669 -1.3050 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6343 2.5076 -0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6306 -0.0251 -1.0349 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4038 0.4433 -2.0730 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6691 3.6610 0.3363 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6993 0.8477 -1.7697 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2892 0.2785 0.5030 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1580 0.7669 -0.4595 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3339 4.5236 1.3878 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4976 1.1796 -0.1129 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1656 0.5685 0.9502 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1290 2.1911 -0.8395 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4596 0.9674 1.2854 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4230 2.5898 -0.5044 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0882 1.9779 0.5580 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9824 -0.5645 1.0698 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5916 -0.8420 -1.5235 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5843 -3.4140 -1.1547 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1604 -1.2222 -1.7862 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8338 -3.4812 -1.7310 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7067 -2.7262 -0.4019 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7352 -2.5000 1.0344 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9193 1.1619 -1.4575 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9352 1.3939 -0.0142 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5731 -0.3883 -0.1331 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5758 -0.1861 1.2982 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3184 -2.7611 1.7518 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5101 1.5436 -1.2201 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8861 1.8810 1.3511 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8532 2.9397 -0.0504 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6668 -0.9185 0.6670 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6028 -4.3328 2.1592 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1599 -2.8671 1.3544 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9437 -4.3736 0.4411 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2231 2.5805 1.4415 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9400 -0.4321 -2.3463 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0415 0.4981 -3.0939 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5835 4.2205 -0.6018 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2647 2.7569 0.1683 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3252 1.1935 -2.5876 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5517 0.2063 1.5537 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4098 3.9839 2.3375 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7399 5.4231 1.5801 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3367 4.8235 1.0708 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7250 -0.2397 1.5275 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6391 2.7140 -1.6565 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9107 3.3812 -1.0662 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0952 2.2892 0.8200 H 0 0 0 0 0 0 0 0 0 0 0 0
1 34 1 0 0 0 0
2 16 1 0 0 0 0
2 19 1 0 0 0 0
3 19 2 0 0 0 0
4 23 1 0 0 0 0
4 26 1 0 0 0 0
5 23 2 0 0 0 0
6 17 1 0 0 0 0
6 23 1 0 0 0 0
6 56 1 0 0 0 0
7 24 2 0 0 0 0
7 28 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 14 1 0 0 0 0
8 37 1 0 0 0 0
9 13 1 0 0 0 0
9 15 1 0 0 0 0
9 38 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 16 1 0 0 0 0
10 39 1 0 0 0 0
11 20 1 0 0 0 0
11 40 1 0 0 0 0
12 13 1 0 0 0 0
12 19 1 0 0 0 0
12 41 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 18 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 17 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 21 1 0 0 0 0
16 48 1 0 0 0 0
17 18 1 0 0 0 0
17 49 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
20 22 2 0 0 0 0
20 52 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
22 24 1 0 0 0 0
22 57 1 0 0 0 0
24 25 1 0 0 0 0
25 27 2 0 0 0 0
25 58 1 0 0 0 0
26 30 1 0 0 0 0
26 59 1 0 0 0 0
26 60 1 0 0 0 0
27 29 1 0 0 0 0
27 61 1 0 0 0 0
28 29 2 0 0 0 0
28 62 1 0 0 0 0
29 31 1 0 0 0 0
30 63 1 0 0 0 0
30 64 1 0 0 0 0
30 65 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
32 34 1 0 0 0 0
32 66 1 0 0 0 0
33 35 2 0 0 0 0
33 67 1 0 0 0 0
34 36 2 0 0 0 0
35 36 1 0 0 0 0
35 68 1 0 0 0 0
36 69 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl N-[(1R,3aR,4aR,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)pyridin-2-yl]ethenyl]-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]carbamate
4.2 InChl
InChI=1S/C29H33FN2O4/c1-3-35-29(34)32-23-10-11-24-20(14-23)15-26-27(17(2)36-28(26)33)25(24)12-9-22-8-7-19(16-31-22)18-5-4-6-21(30)13-18/h4-9,12-13,16-17,20,23-27H,3,10-11,14-15H2,1-2H3,(H,32,34)/b12-9+/t17-,20+,23-,24-,25+,26-,27+/m1/s1
4.3 InChlKey
ZBGXUVOIWDMMJE-QHNZEKIYSA-N
4.4 Canonical SMILES
CCOC(=O)NC1CCC2C(C1)CC3C(C2C=CC4=NC=C(C=C4)C5=CC(=CC=C5)F)C(OC3=O)C
4.5 lsomeric SMILES
CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@@H]3[C@H]([C@H]2/C=C/C4=NC=C(C=C4)C5=CC(=CC=C5)F)[C@H](OC3=O)C
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
