3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 36 0 1 0 0 0 0 0999 V2000
5.0182 0.3574 1.0796 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.3217 1.2348 -1.1942 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4592 -3.6043 -0.3952 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3511 -1.4214 -0.5958 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8283 -1.3495 0.3803 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8034 -2.8630 -0.3962 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4852 -2.7262 0.1834 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3211 -0.3071 -0.3235 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7569 -0.1602 0.2650 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8898 1.0029 -0.5834 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4586 1.0177 -0.4441 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6090 -0.4935 0.1895 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9778 -0.2060 0.9681 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7218 2.1003 -0.3558 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3840 2.0719 -0.4976 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4392 0.6038 0.4365 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8863 0.8535 0.9286 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9962 1.8978 0.1660 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5917 1.9912 0.1890 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0018 -1.3212 -1.6356 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4230 -1.3147 1.4050 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4673 -3.2056 -1.1956 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3103 -3.0115 0.5646 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8456 -3.1262 1.1378 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3346 -2.6827 -0.5073 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3707 -4.4649 0.1422 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9772 -1.4931 0.4034 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2356 -1.0801 1.5626 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3859 3.1068 -0.5882 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1595 2.9678 -1.0719 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8223 0.7862 1.4753 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6380 2.7559 0.3480 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2975 2.8152 0.1497 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 10 1 0 0 0 0
2 11 1 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 26 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 20 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 21 1 0 0 0 0
6 22 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
8 10 2 0 0 0 0
8 12 1 0 0 0 0
9 11 1 0 0 0 0
9 13 2 0 0 0 0
10 14 1 0 0 0 0
11 15 2 0 0 0 0
12 16 2 0 0 0 0
12 27 1 0 0 0 0
13 17 1 0 0 0 0
13 28 1 0 0 0 0
14 18 2 0 0 0 0
14 29 1 0 0 0 0
15 19 1 0 0 0 0
15 30 1 0 0 0 0
16 18 1 0 0 0 0
17 19 2 0 0 0 0
17 31 1 0 0 0 0
18 32 1 0 0 0 0
19 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,6S)-9-chloro-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene
4.2 InChl
InChI=1S/C16H14ClNO/c17-10-5-6-16-12(7-10)14-9-18-8-13(14)11-3-1-2-4-15(11)19-16/h1-7,13-14,18H,8-9H2/t13-,14-/m1/s1
4.3 InChlKey
DQUCRGAOGUQHJQ-ZIAGYGMSSA-N
4.4 Canonical SMILES
C1C2C(CN1)C3=C(C=CC(=C3)Cl)OC4=CC=CC=C24
4.5 lsomeric SMILES
C1[C@H]2[C@H](CN1)C3=C(C=CC(=C3)Cl)OC4=CC=CC=C24
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
