3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 68 0 1 0 0 0 0 0999 V2000
-0.4572 -0.3686 1.6869 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3884 2.3531 -0.5969 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2765 0.5448 1.1268 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3055 3.8783 0.9933 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3292 -1.5658 0.6990 N 0 0 2 0 0 0 0 0 0 0 0 0
-0.2592 -1.0958 -0.6754 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2898 -0.9013 -0.6007 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8529 0.3081 -1.0406 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6950 -0.1144 0.6738 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4277 0.6271 1.1358 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3993 0.1633 -1.1863 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8609 -1.3915 0.7365 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3782 1.3336 0.0297 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5976 -2.1421 -1.7606 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2623 -2.0773 -0.7890 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0429 -0.4283 0.1029 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1996 -1.0689 1.8221 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9322 0.7289 0.2643 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6158 -1.7105 -0.1196 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6574 -0.8034 -2.3821 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0537 -2.1916 -2.2073 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4332 -1.8716 1.3904 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9500 -0.2359 -0.3430 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0504 1.5135 -1.5521 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9306 -1.6240 2.0334 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2858 -0.1809 2.3656 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0232 0.1803 -1.0275 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3346 3.5862 -0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1855 4.5547 -0.7720 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5090 -0.2592 -1.4713 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4588 0.6227 -2.0187 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6830 1.3323 1.9344 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4413 -2.3380 1.0969 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2583 1.7809 0.4984 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2983 -3.1433 -1.4283 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0034 -1.9228 -2.6538 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4154 -2.2627 -1.8591 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8601 -3.0005 -0.3557 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0455 -0.7845 -0.1768 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4321 -1.7837 2.1327 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4421 -0.4815 2.7171 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3608 1.2289 1.1409 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6787 1.4977 -0.4712 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4119 -2.3734 -0.4754 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2457 -0.3609 -3.2996 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7360 -0.9090 -2.5569 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1209 -2.7367 -3.1570 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6487 -2.7787 -1.4999 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3211 -1.5233 1.9332 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3008 -2.9278 1.6545 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6066 1.9283 -2.4643 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9402 2.2658 -0.7661 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1246 1.3907 -1.7324 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3032 -2.0970 2.7965 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8510 -2.2183 1.9743 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2791 -0.0997 2.8175 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5572 0.2836 3.0366 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7251 -0.5261 -1.4570 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2193 1.2375 -1.1706 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2267 4.2233 -0.7580 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1262 5.5400 -0.3010 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8210 4.6372 -1.7990 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 12 1 0 0 0 0
2 13 1 0 0 0 0
2 28 1 0 0 0 0
3 16 1 0 0 0 0
3 26 1 0 0 0 0
4 28 2 0 0 0 0
5 12 1 0 0 0 0
5 16 1 0 0 0 0
5 25 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 14 1 0 0 0 0
7 9 1 0 0 0 0
7 15 1 0 0 0 0
7 30 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
8 31 1 0 0 0 0
9 10 1 0 0 0 0
9 17 1 0 0 0 0
9 18 1 0 0 0 0
10 13 1 0 0 0 0
10 32 1 0 0 0 0
11 16 1 0 0 0 0
11 20 1 0 0 0 0
11 24 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
14 21 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 19 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
17 22 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 23 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 22 1 0 0 0 0
19 23 1 0 0 0 0
19 44 1 0 0 0 0
20 21 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
23 27 2 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
25 26 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
26 56 1 0 0 0 0
26 57 1 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
28 29 1 0 0 0 0
29 60 1 0 0 0 0
29 61 1 0 0 0 0
29 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,2R,5S,7R,8R,12R,13S,20S,21R)-12-methyl-4-methylidene-14,19-dioxa-17-azaheptacyclo[10.7.2.22,5.02,7.08,18.08,21.013,17]tricosan-20-yl] acetate
4.2 InChl
InChI=1S/C24H33NO4/c1-13-12-23-8-5-15(13)11-16(23)24-7-4-6-22(3)18(24)17(28-14(2)26)19(23)29-21(24)25-9-10-27-20(22)25/h15-21H,1,4-12H2,2-3H3/t15-,16+,17-,18+,19+,20-,21?,22+,23+,24+/m0/s1
4.3 InChlKey
HSZMQRORNAEJTB-YBUCERMMSA-N
4.4 Canonical SMILES
CC(=O)OC1C2C3(CCCC24C5CC6CCC5(C1OC4N7C3OCC7)CC6=C)C
4.5 lsomeric SMILES
CC(=O)O[C@H]1[C@@H]2[C@]3(CCC[C@@]24[C@@H]5C[C@@H]6CC[C@@]5([C@@H]1OC4N7[C@H]3OCC7)CC6=C)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
