3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 57 0 1 0 0 0 0 0999 V2000
0.4316 3.2426 0.0594 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9206 -3.4050 0.5071 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1867 1.4547 -0.3549 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8725 2.8595 0.8270 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9929 -0.1789 -0.6511 N 0 0 2 0 0 0 0 0 0 0 0 0
-1.3569 -1.0709 0.8851 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5565 -0.1038 0.7617 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0155 -2.2387 0.0840 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6425 -1.5371 -1.1272 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3999 1.2739 1.3782 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7340 2.2567 0.4386 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0196 -0.5246 0.3820 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4323 2.2559 -0.9430 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4326 0.8418 -1.5433 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2517 -3.5253 -0.2276 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1492 -1.4968 2.3556 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4635 0.8898 0.3220 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2367 2.0469 0.3051 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0486 -1.2732 0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0470 -3.3636 -0.9836 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9125 0.8189 0.0817 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2248 -0.4584 -0.1585 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8558 2.8248 -0.8727 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0779 -2.7398 -0.0893 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5898 -0.9173 -0.5058 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9935 1.8116 0.2054 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3069 0.2563 -1.1541 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3877 -0.5466 1.3350 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8673 -2.5975 0.6884 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9517 -1.5197 -1.9770 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5484 -2.0600 -1.4527 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8654 1.2266 2.3342 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3981 1.6560 1.6312 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8807 3.2459 0.8964 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8695 2.9094 -1.6239 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0112 0.8455 -2.4759 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4045 0.5948 -1.8354 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9091 -4.1820 -0.8119 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0571 -4.0534 0.7151 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0884 -1.8231 2.8169 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7544 -0.6759 2.9647 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4438 -2.3313 2.4375 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0647 -2.7737 -1.8987 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4254 -4.3448 -1.2944 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5307 2.1985 -0.2819 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2816 2.9078 -1.8787 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8496 3.8276 -0.4329 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1088 -1.2315 0.4069 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5741 -1.7612 -1.2030 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2201 3.9563 -0.0408 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9154 0.4750 -2.1550 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3740 0.0346 -1.2568 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 50 1 0 0 0 0
2 24 2 0 0 0 0
3 26 1 0 0 0 0
3 27 1 0 0 0 0
4 26 2 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 14 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 16 1 0 0 0 0
7 10 1 0 0 0 0
7 28 1 0 0 0 0
8 9 1 0 0 0 0
8 15 1 0 0 0 0
8 29 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 11 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 13 1 0 0 0 0
11 18 1 0 0 0 0
11 34 1 0 0 0 0
12 17 1 0 0 0 0
12 19 2 0 0 0 0
13 14 1 0 0 0 0
13 23 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 20 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 18 2 0 0 0 0
17 21 1 0 0 0 0
19 22 1 0 0 0 0
19 24 1 0 0 0 0
20 24 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
21 22 2 0 0 0 0
21 26 1 0 0 0 0
22 25 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
25 27 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
27 51 1 0 0 0 0
27 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(12S,16S,17R,19R,20S)-22-hydroxy-16,20-dimethyl-4-oxa-14-azahexacyclo[15.4.1.02,7.08,21.012,20.014,19]docosa-1(22),2(7),8(21)-triene-3,9-dione
4.2 InChl
InChI=1S/C22H25NO4/c1-10-8-23-9-11-3-4-14(24)16-12-5-6-27-21(26)17(12)18-19(16)22(11,2)15(23)7-13(10)20(18)25/h10-11,13,15,25H,3-9H2,1-2H3/t10-,11-,13-,15-,22-/m1/s1
4.3 InChlKey
XPSSQLUUDNCFLX-BIXGUHKGSA-N
4.4 Canonical SMILES
C[C@@H]1CN2C[C@H]3CCC(=O)C4=C5[C@]3([C@H]2C[C@H]1C(=C5C6=C4CCOC6=O)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
