3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 44 0 1 0 0 0 0 0999 V2000
4.0310 -0.2828 -0.8198 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6989 1.0995 -2.0388 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1012 -3.0226 -1.2224 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2382 -1.0609 0.3977 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9742 0.1632 0.0169 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3443 -1.9226 0.6995 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1971 -0.1298 0.0170 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4971 -0.9355 0.7981 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0575 -2.3127 0.2583 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7725 -2.8373 0.8817 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9847 -0.7561 0.5294 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8319 0.9617 0.3386 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4612 -0.8497 1.6948 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2462 0.5434 1.1517 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8622 0.4113 -1.0403 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8002 2.2912 -0.1446 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2628 1.4744 1.4828 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2032 -2.1215 -0.3903 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2291 3.1817 0.1694 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2608 2.7750 0.9933 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3137 -1.1811 -0.5892 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2009 4.5748 -0.3620 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6355 -0.3465 -1.6266 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8160 0.2830 -1.1952 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3105 -0.8235 1.8698 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8333 -3.0595 0.4694 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9428 -2.2793 -0.8330 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9057 -3.0314 1.9524 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5299 -3.8024 0.4216 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4295 0.0117 1.1738 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5718 -1.6737 0.6278 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2294 -1.0193 2.5282 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4609 -0.9496 2.1329 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6192 2.6884 -0.7387 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0910 1.1743 2.1228 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0664 3.4513 1.2634 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4169 5.2101 0.2805 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2063 4.5978 -1.3786 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2077 5.0034 -0.4112 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0987 -0.2107 -2.5536 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4132 1.0226 -1.7077 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 15 1 0 0 0 0
2 15 2 0 0 0 0
3 18 2 0 0 0 0
4 7 1 0 0 0 0
4 21 1 0 0 0 0
5 8 1 0 0 0 0
5 12 1 0 0 0 0
5 15 1 0 0 0 0
6 10 1 0 0 0 0
6 13 1 0 0 0 0
6 18 1 0 0 0 0
7 24 2 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 25 1 0 0 0 0
9 10 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 14 2 0 0 0 0
12 16 1 0 0 0 0
13 14 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 17 1 0 0 0 0
16 19 2 0 0 0 0
16 34 1 0 0 0 0
17 20 2 0 0 0 0
17 35 1 0 0 0 0
18 21 1 0 0 0 0
19 20 1 0 0 0 0
19 22 1 0 0 0 0
20 36 1 0 0 0 0
21 23 2 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
23 24 1 0 0 0 0
23 40 1 0 0 0 0
24 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6S)-14-methyl-9-(1,2-oxazole-5-carbonyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one
4.2 InChl
InChI=1S/C17H17N3O4/c1-11-2-3-12-9-19(16(21)15-4-6-18-24-15)7-5-13-10-23-17(22)20(13)14(12)8-11/h2-4,6,8,13H,5,7,9-10H2,1H3/t13-/m0/s1
4.3 InChlKey
KWNWUYWKMYKPRX-ZDUSSCGKSA-N
4.4 Canonical SMILES
CC1=CC2=C(CN(CC[C@@H]3N2C(=O)OC3)C(=O)C4=CC=NO4)C=C1
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
