3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 64 0 1 0 0 0 0 0999 V2000
1.3406 1.6585 -1.5527 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9013 -1.5409 -0.4904 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6191 0.2898 -1.0292 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9841 3.5682 0.0265 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6842 -1.6121 0.2411 N 0 0 1 0 0 0 0 0 0 0 0 0
-0.3517 0.2104 -0.0990 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6431 0.5763 0.6223 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1750 0.4754 -0.7724 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0292 -1.0726 0.9110 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3050 -1.2603 -0.0637 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2275 1.2143 -0.7190 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9345 -1.3928 -0.6334 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9904 -0.5996 -1.5674 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6693 0.6856 -0.4875 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0825 -2.0801 0.4317 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1542 0.6403 0.8642 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9250 2.0812 0.8941 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8852 0.3924 1.6611 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9265 -0.3977 0.0252 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6297 -0.9055 -0.6616 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5228 2.4280 0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2192 1.0795 0.8932 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1519 1.1983 1.9614 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0846 -2.9927 0.0845 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6136 1.2696 -1.5554 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0125 -1.0909 0.8564 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6025 -2.8222 0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8425 -1.2561 1.9744 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0648 -1.7383 -1.0112 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0386 1.3212 -1.7928 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4879 -2.1320 -1.2247 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6048 -0.1115 -2.3372 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3556 -1.2601 -2.1648 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6026 -2.9778 0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6878 -2.4234 1.2752 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5339 1.6472 0.6541 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3145 0.4662 1.9354 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6233 2.8491 0.5276 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8078 2.3058 1.9585 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0951 0.6926 2.3524 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1258 -0.5931 2.0874 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3430 -1.1085 -1.7061 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9823 0.3617 1.2180 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7399 2.0450 0.8408 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5679 0.8764 2.9252 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8991 2.2524 2.1206 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2840 1.8955 -1.5512 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7297 -3.6446 0.8873 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7663 -3.4054 -0.8806 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3100 0.9646 -2.5631 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6097 2.3651 -1.5273 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6450 0.9330 -1.4029 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5473 -1.8318 0.2514 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7639 -0.3665 1.1926 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6146 -1.5904 1.7437 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1178 -3.6090 -0.4494 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9878 -2.8025 1.1346 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2304 0.9287 -0.6244 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 47 1 0 0 0 0
2 20 1 0 0 0 0
2 27 1 0 0 0 0
3 19 1 0 0 0 0
3 58 1 0 0 0 0
4 21 2 0 0 0 0
5 10 1 0 0 0 0
5 20 1 0 0 0 0
5 24 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 18 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
8 13 1 0 0 0 0
9 10 1 0 0 0 0
9 15 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
11 14 1 0 0 0 0
11 21 1 0 0 0 0
11 30 1 0 0 0 0
12 13 1 0 0 0 0
12 15 1 0 0 0 0
12 19 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 20 1 0 0 0 0
14 22 1 0 0 0 0
14 25 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 19 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 21 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 23 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 26 1 0 0 0 0
20 42 1 0 0 0 0
22 23 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
24 27 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
27 56 1 0 0 0 0
27 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,5S,6S,11R,12S,14S,15S,17S,20S,21S)-15,21-dihydroxy-5,15-dimethyl-7-oxa-10-azaheptacyclo[12.6.2.01,11.05,20.06,10.012,17.017,21]docosan-19-one
4.2 InChl
InChI=1S/C22H31NO4/c1-18-4-3-5-21-15(18)14(24)10-20-11-19(2,25)12(9-22(20,21)26)8-13(20)16(21)23-6-7-27-17(18)23/h12-13,15-17,25-26H,3-11H2,1-2H3/t12-,13+,15+,16+,17-,18-,19-,20+,21-,22-/m0/s1
4.3 InChlKey
RWPBJKJMLUNVRU-QLODLYLWSA-N
4.4 Canonical SMILES
C[C@]12CCC[C@@]34[C@@H]1C(=O)C[C@]56[C@]3(C[C@H](C[C@@H]5[C@H]4N7[C@H]2OCC7)[C@@](C6)(C)O)O
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
