3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 50 0 1 0 0 0 0 0999 V2000
-1.8051 0.0275 0.5417 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8065 -0.0395 0.5328 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7541 1.2875 -1.2200 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7420 -1.2112 -1.2976 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0337 0.0932 -1.9275 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5010 0.5772 0.3581 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4982 -0.5669 0.3194 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3247 1.2065 -1.0261 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3139 -1.0986 -1.1025 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5458 1.9876 -1.4993 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5205 -1.8693 -1.6222 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8305 0.9439 0.1648 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8204 -0.9472 0.1049 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1648 0.2822 0.4066 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1622 -0.3176 0.3874 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2753 1.0524 0.7586 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2616 -1.1209 0.6977 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2937 -1.1025 0.2787 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3092 1.0704 0.3389 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5089 0.4409 0.9819 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5021 -0.5390 0.9587 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5275 -1.7139 0.5019 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5498 1.6522 0.5998 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6350 -0.9422 0.8535 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6463 0.8474 0.9097 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2893 1.2955 1.1583 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2858 -1.3377 1.0689 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5391 1.8843 -1.0065 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5755 -1.7381 -1.1583 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8566 0.3545 -2.4702 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5875 2.9633 -0.9998 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5008 2.1815 -2.5764 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5432 -2.8740 -1.1825 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4767 -1.9985 -2.7091 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7536 1.8454 0.7885 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7303 -1.8819 0.6757 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1904 2.1313 0.8597 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1627 -2.2025 0.7368 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4514 -1.7263 -0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4758 1.7203 0.0859 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3714 1.0418 1.2549 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3561 -1.1655 1.1992 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6269 -2.7905 0.3986 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6632 2.7316 0.5583 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5958 -1.4182 1.0262 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6125 1.3004 1.1118 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 12 1 0 0 0 0
2 7 1 0 0 0 0
2 13 1 0 0 0 0
3 10 1 0 0 0 0
3 12 1 0 0 0 0
4 11 1 0 0 0 0
4 13 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 30 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 26 1 0 0 0 0
7 9 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
9 11 1 0 0 0 0
9 29 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 14 1 0 0 0 0
12 35 1 0 0 0 0
13 15 1 0 0 0 0
13 36 1 0 0 0 0
14 16 2 0 0 0 0
14 18 1 0 0 0 0
15 17 2 0 0 0 0
15 19 1 0 0 0 0
16 20 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
18 22 2 0 0 0 0
18 39 1 0 0 0 0
19 23 2 0 0 0 0
19 40 1 0 0 0 0
20 24 2 0 0 0 0
20 41 1 0 0 0 0
21 25 2 0 0 0 0
21 42 1 0 0 0 0
22 24 1 0 0 0 0
22 43 1 0 0 0 0
23 25 1 0 0 0 0
23 44 1 0 0 0 0
24 45 1 0 0 0 0
25 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2R,7S,9S)-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane
4.2 InChl
InChI=1S/C20H21NO4/c1-3-7-13(8-4-1)19-22-11-15-17(24-19)18-16(21-15)12-23-20(25-18)14-9-5-2-6-10-14/h1-10,15-21H,11-12H2/t15-,16-,17+,18+,19?,20?/m0/s1
4.3 InChlKey
TZZNORDFNLLOEI-KCNXKABGSA-N
4.4 Canonical SMILES
C1C2C(C3C(N2)COC(O3)C4=CC=CC=C4)OC(O1)C5=CC=CC=C5
4.5 lsomeric SMILES
C1[C@H]2[C@H]([C@H]3[C@@H](N2)COC(O3)C4=CC=CC=C4)OC(O1)C5=CC=CC=C5
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
