3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 50 0 1 0 0 0 0 0999 V2000
-2.6838 -2.4570 -0.9349 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0036 1.5629 -0.5255 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5795 -2.0405 1.4904 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1127 1.2084 -1.7124 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1485 0.6954 0.3311 N 0 0 2 0 0 0 0 0 0 0 0 0
3.8614 0.1936 0.1211 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2250 -0.2269 0.6808 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3183 2.1079 0.6588 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6340 -1.1971 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7560 1.0642 -0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1142 -1.5089 -0.1325 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3769 2.9658 -0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7722 -2.1790 0.1366 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9326 2.5589 0.0903 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3361 -1.6923 -0.1948 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4653 0.5506 -0.2164 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2574 -0.8217 -0.3037 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0842 -1.3448 -0.5081 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2313 -0.6757 -0.2538 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5463 -1.3226 -0.4959 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7130 -0.4865 -0.1641 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6114 -0.8757 0.7597 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9076 0.8165 -0.8630 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7476 -0.0536 1.0771 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9188 1.1139 0.4497 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0580 2.0443 0.7008 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1852 -0.4493 1.7544 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1975 0.2377 0.4806 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3509 2.4181 0.4606 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1316 2.2628 1.7288 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2051 -1.2762 -1.2016 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9310 -2.1932 0.1220 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5161 4.0260 0.0633 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6087 2.8382 -1.2406 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7576 -2.5919 1.1527 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6420 -3.0098 -0.5667 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2815 3.0726 -0.6266 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6357 2.8709 1.0991 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1821 -2.7680 -0.2604 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6485 1.2608 -0.3173 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1350 -2.3610 -0.8935 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2405 0.3250 0.1630 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4617 -0.3831 1.8246 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6850 3.0150 1.0423 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7430 1.6591 1.4630 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6300 2.1984 -0.2197 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3433 -2.0827 2.0895 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 2 0 0 0 0
2 23 1 0 0 0 0
2 25 1 0 0 0 0
3 22 1 0 0 0 0
3 47 1 0 0 0 0
4 23 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
6 9 2 0 0 0 0
6 10 1 0 0 0 0
7 11 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 12 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 13 1 0 0 0 0
9 15 1 0 0 0 0
10 14 1 0 0 0 0
10 16 2 0 0 0 0
11 13 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 14 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 17 2 0 0 0 0
15 39 1 0 0 0 0
16 17 1 0 0 0 0
16 40 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 3 0 0 0
18 41 1 0 0 0 0
19 20 1 0 0 0 0
19 42 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
24 25 2 0 0 0 0
24 43 1 0 0 0 0
25 26 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
4.2 InChl
InChI=1S/C21H21NO4/c1-13-10-18(24)19(21(25)26-13)17(23)7-6-14-11-15-4-2-8-22-9-3-5-16(12-14)20(15)22/h6-7,10-12,24H,2-5,8-9H2,1H3
4.3 InChlKey
FSOPAMBEHZIICJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C(C(=O)O1)C(=O)C=CC2=CC3=C4C(=C2)CCCN4CCC3)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
