3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 53 0 1 0 0 0 0 0999 V2000
1.7134 3.2558 0.2505 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9999 0.9165 -0.2176 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2745 -1.8557 -0.8539 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4803 -1.7234 0.7518 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1289 2.5009 -1.6590 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0775 -2.7733 1.1037 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8523 -0.2655 0.2628 N 0 0 2 0 0 0 0 0 0 0 0 0
0.9652 2.0367 0.4055 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8160 0.8210 0.8190 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7896 -0.6702 -0.7049 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0878 0.6280 -1.1154 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4122 0.1098 -0.4547 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7822 3.2316 1.3356 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1896 1.6622 -0.9189 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8426 1.1965 0.3749 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1054 1.8611 -0.6170 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5568 -1.4357 -0.2940 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9974 -1.7400 -0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5633 -0.9664 1.5287 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8610 1.1317 1.9004 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4478 -1.9112 1.2237 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7260 0.7715 -0.9058 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9694 -2.5647 -0.7180 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2318 -2.0985 0.0923 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0772 -2.1186 -1.5665 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0998 0.1362 1.2890 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3069 -1.0917 -1.5765 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7274 0.5802 -2.1492 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7101 0.2581 -1.2848 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1137 3.8338 1.2368 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1777 3.2117 2.3408 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9076 1.6190 -1.7467 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8161 2.6859 -0.8251 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2457 1.5509 1.2244 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8570 1.5920 0.4817 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4526 -1.5197 1.8470 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2642 -0.2973 2.3430 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5351 1.9414 1.6038 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4698 0.2584 2.1447 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3738 1.4351 2.8329 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0755 -2.6474 1.9214 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5519 0.5490 -0.2231 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6197 1.8584 -0.9721 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0164 0.4259 -1.9031 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8167 -3.5265 -0.2133 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3149 -2.8071 -1.7291 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4947 -1.8320 -2.4484 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0214 -3.2101 -1.4733 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1318 -1.8837 -1.7457 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6271 -2.6845 0.7745 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 13 1 0 0 0 0
2 11 1 0 0 0 0
2 16 1 0 0 0 0
3 23 1 0 0 0 0
3 24 1 0 0 0 0
4 17 1 0 0 0 0
4 50 1 0 0 0 0
5 16 2 0 0 0 0
6 24 2 0 0 0 0
7 10 1 0 0 0 0
7 15 1 0 0 0 0
7 19 1 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
8 16 1 0 0 0 0
9 12 1 0 0 0 0
9 20 1 0 0 0 0
9 26 1 0 0 0 0
10 11 1 0 0 0 0
10 18 1 0 0 0 0
10 27 1 0 0 0 0
11 14 1 0 0 0 0
11 28 1 0 0 0 0
12 17 1 0 0 0 0
12 22 1 0 0 0 0
12 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 15 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
17 24 1 0 0 0 0
17 25 1 0 0 0 0
18 21 2 0 0 0 0
18 23 1 0 0 0 0
19 21 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
21 41 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,4S,5R,6R,7R,17R)-7-hydroxy-5,6,7-trimethylspiro[2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-4,2'-oxirane]-3,8-dione
4.2 InChl
InChI=1S/C18H25NO6/c1-10-11(2)18(9-24-18)16(21)25-13-5-7-19-6-4-12(14(13)19)8-23-15(20)17(10,3)22/h4,10-11,13-14,22H,5-9H2,1-3H3/t10-,11-,13-,14-,17-,18-/m1/s1
4.3 InChlKey
ACGPKIHTJATAMX-FQPKLTCISA-N
4.4 Canonical SMILES
CC1C(C2(CO2)C(=O)OC3CCN4C3C(=CC4)COC(=O)C1(C)O)C
4.5 lsomeric SMILES
C[C@@H]1[C@H]([C@]2(CO2)C(=O)O[C@@H]3CCN4[C@@H]3C(=CC4)COC(=O)[C@]1(C)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
