3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 38 0 1 0 0 0 0 0999 V2000
5.1877 0.3617 -1.1513 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.1165 0.6001 1.3532 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4689 -2.7573 1.2484 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5779 -2.4898 0.1241 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 -0.6770 -1.2597 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2651 -1.3290 -0.7240 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0562 -1.8015 -1.0543 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2237 -2.2698 0.3673 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5397 0.6169 -0.6386 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3444 -0.3857 -0.2804 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1016 1.1647 0.5763 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1105 0.5452 0.7364 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4200 -3.4098 0.8572 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5553 1.3065 -1.3322 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6178 -0.4292 -0.8622 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6857 2.3277 1.0980 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1200 1.3946 1.1926 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1230 2.4770 -0.8243 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6283 0.4309 -0.4251 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6913 2.9846 0.3953 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3803 1.3393 0.6033 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8998 -0.4755 -2.3318 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6586 -1.9908 -1.5100 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0323 -2.5157 -1.8851 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0839 -1.4589 -0.8992 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3040 -2.8737 1.2123 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8770 -3.8268 1.7091 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7220 -4.2194 0.1875 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9224 0.9218 -2.2819 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8225 -1.1429 -1.6575 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3490 2.7306 2.0499 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9289 2.0989 1.9971 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9067 2.9845 -1.3788 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1353 3.8901 0.7976 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1613 2.0077 0.9563 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 11 1 0 0 0 0
2 12 1 0 0 0 0
3 8 2 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 13 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 22 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 23 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
9 11 1 0 0 0 0
9 14 2 0 0 0 0
10 12 2 0 0 0 0
10 15 1 0 0 0 0
11 16 2 0 0 0 0
12 17 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
14 18 1 0 0 0 0
14 29 1 0 0 0 0
15 19 2 0 0 0 0
15 30 1 0 0 0 0
16 20 1 0 0 0 0
16 31 1 0 0 0 0
17 21 2 0 0 0 0
17 32 1 0 0 0 0
18 20 2 0 0 0 0
18 33 1 0 0 0 0
19 21 1 0 0 0 0
20 34 1 0 0 0 0
21 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
17-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-3-one
4.2 InChl
InChI=1S/C17H14ClNO2/c1-19-9-13-11-4-2-3-5-14(11)21-15-7-6-10(18)8-12(15)16(13)17(19)20/h2-8,13,16H,9H2,1H3
4.3 InChlKey
OOUVAHYYJVOIIB-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1CC2C(C1=O)C3=C(C=CC(=C3)Cl)OC4=CC=CC=C24
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
