3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 65 0 1 0 0 0 0 0999 V2000
-0.7402 -2.8908 1.6055 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3275 2.2736 0.3043 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2952 0.0175 -1.0163 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8312 0.6296 0.5869 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4403 -0.7616 -1.3744 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0751 1.7523 -1.4088 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6776 -0.8286 1.2282 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1119 -0.6867 1.0928 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3862 -2.0476 0.4954 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9668 -2.2907 0.7793 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8433 -2.6507 -0.1757 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5650 0.1399 0.3807 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4129 0.5809 0.3920 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5779 -2.0372 -0.4560 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0808 -0.7123 2.7171 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5178 1.6339 0.7486 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1473 1.8743 0.9769 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8843 -2.1255 0.3265 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4692 -3.1822 -1.4579 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6647 2.3900 0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6109 3.8695 0.3909 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3282 -0.4477 -1.7767 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5408 1.2477 -0.3968 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9028 -0.5230 -3.2118 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9954 1.2137 -0.0562 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3880 1.2535 1.3910 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8424 1.1809 -1.1016 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3366 1.1271 -1.0544 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2978 -0.6248 2.1126 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9411 -2.9778 1.6352 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9493 -2.4190 0.3147 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0417 -2.2026 -1.1533 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8046 -3.7406 -0.2758 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5963 -0.1688 0.6035 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1704 0.5174 -0.6756 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5812 -1.1430 -1.0813 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7973 0.2537 3.1444 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1611 -0.8401 2.8472 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5856 -1.4800 3.3237 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6233 1.7794 1.8291 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5678 2.6928 0.8355 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3051 1.8121 2.0600 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2934 -2.3914 2.2284 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7288 -1.8894 -0.3307 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0630 -3.1399 0.7027 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9274 -1.4461 1.1792 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3533 -4.1541 -0.9656 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3906 -3.2414 -2.0507 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6624 -3.0440 -2.1839 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6083 2.2884 -1.0193 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6289 1.9808 0.3931 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6276 4.0415 1.4720 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7159 4.3465 -0.0207 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4794 4.3775 -0.0414 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0620 -1.2133 -3.3147 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6291 0.4730 -3.5690 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7345 -0.8941 -3.8175 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3888 1.6695 1.5372 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7049 1.8945 1.9593 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3665 0.2519 1.8284 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4385 1.1700 -2.1129 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6911 0.2870 -1.6604 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7549 2.0483 -1.4711 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7338 0.9928 -0.0458 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 43 1 0 0 0 0
2 16 1 0 0 0 0
2 17 1 0 0 0 0
3 12 1 0 0 0 0
3 22 1 0 0 0 0
4 13 1 0 0 0 0
4 23 1 0 0 0 0
5 22 2 0 0 0 0
6 23 2 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
7 15 1 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
8 29 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
10 11 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 16 1 0 0 0 0
12 34 1 0 0 0 0
13 17 1 0 0 0 0
13 35 1 0 0 0 0
14 18 1 0 0 0 0
14 19 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 20 1 0 0 0 0
16 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 21 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
25 26 1 0 0 0 0
25 27 2 0 0 0 0
26 58 1 0 0 0 0
26 59 1 0 0 0 0
26 60 1 0 0 0 0
27 28 1 0 0 0 0
27 61 1 0 0 0 0
28 62 1 0 0 0 0
28 63 1 0 0 0 0
28 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,4R,5R,5aR,8S,8aS)-5-acetyloxy-4-ethyl-8-hydroxy-5a-methyl-8-propan-2-yl-2,4,5,6,7,8a-hexahydro-1H-cyclopenta[d]oxepin-1-yl] (E)-2-methylbut-2-enoate
4.2 InChl
InChI=1S/C22H36O6/c1-8-14(5)20(24)28-17-12-26-16(9-2)19(27-15(6)23)21(7)10-11-22(25,13(3)4)18(17)21/h8,13,16-19,25H,9-12H2,1-7H3/b14-8+/t16-,17+,18-,19+,21-,22+/m1/s1
4.3 InChlKey
GERFPXQSALCMIE-NCACUJEBSA-N
4.4 Canonical SMILES
CC[C@@H]1[C@@H]([C@@]2(CC[C@@]([C@@H]2[C@H](CO1)OC(=O)/C(=C/C)/C)(C(C)C)O)C)OC(=O)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
