3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 53 0 1 0 0 0 0 0999 V2000
-2.9399 2.3880 0.0638 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.9290 -1.1664 -1.0088 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1291 1.7292 1.6418 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0729 2.9073 -0.8649 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2703 -0.5017 0.6629 N 0 0 1 0 0 0 0 0 0 0 0 0
2.0586 0.6898 0.9381 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1028 -0.6143 1.5691 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1986 -2.1084 -0.2079 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4882 -1.9755 1.2802 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2559 -1.6591 -0.2493 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7169 0.6724 1.3455 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5371 -0.3804 1.3721 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8139 -0.3212 0.2334 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2582 -1.2098 -0.7010 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6949 -0.2056 0.4256 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7991 1.9371 1.2063 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2088 -0.4063 0.4254 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0450 -2.1276 -1.4130 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2235 2.6212 -0.0803 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9464 1.0120 -0.2064 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5261 -1.3000 0.1870 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9962 -1.3329 -0.2680 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4141 -2.1930 -1.1893 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0292 1.1354 -1.0771 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6090 -1.1767 -0.6835 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8606 0.0410 -1.3156 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4201 3.5454 -2.0861 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3929 -0.5910 2.6288 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3299 -3.1251 -0.5936 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5338 -2.0736 1.5761 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0655 -2.7507 1.8276 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5711 -1.3653 -1.2557 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8848 -2.4829 0.1102 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5128 0.4707 2.0649 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7060 -1.2576 2.0127 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6443 1.7443 1.8736 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1659 2.6353 1.7654 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7338 0.2174 1.1424 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5891 -2.7902 -2.1441 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9244 2.0186 -0.6660 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7275 3.5625 0.1705 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3479 -2.2560 0.6722 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0661 -1.3770 -0.0848 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0243 -2.9070 -1.7337 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2388 2.0774 -1.5776 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2566 -2.0286 -0.8689 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7038 0.1369 -1.9933 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5005 3.7487 -2.6412 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0559 2.8929 -2.6924 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9286 4.4948 -1.8927 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 8 1 0 0 0 0
2 14 1 0 0 0 0
3 11 2 0 0 0 0
4 19 1 0 0 0 0
4 27 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 12 1 0 0 0 0
6 11 1 0 0 0 0
6 13 1 0 0 0 0
6 16 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 28 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 29 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
12 15 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 14 1 0 0 0 0
13 17 2 0 0 0 0
14 18 2 0 0 0 0
15 20 1 0 0 0 0
15 21 2 0 0 0 0
16 19 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 22 1 0 0 0 0
17 38 1 0 0 0 0
18 23 1 0 0 0 0
18 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
20 24 2 0 0 0 0
21 25 1 0 0 0 0
21 42 1 0 0 0 0
22 23 2 0 0 0 0
22 43 1 0 0 0 0
23 44 1 0 0 0 0
24 26 1 0 0 0 0
24 45 1 0 0 0 0
25 26 2 0 0 0 0
25 46 1 0 0 0 0
26 47 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,11S)-12-[(2-chlorophenyl)methyl]-9-(2-methoxyethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
4.2 InChl
InChI=1S/C21H23ClN2O3/c1-26-11-10-24-18-8-4-5-9-20(18)27-16-12-19(21(24)25)23(14-16)13-15-6-2-3-7-17(15)22/h2-9,16,19H,10-14H2,1H3/t16-,19-/m0/s1
4.3 InChlKey
KDNOEDBLRYPKSM-LPHOPBHVSA-N
4.4 Canonical SMILES
COCCN1C2=CC=CC=C2O[C@H]3C[C@@H](C1=O)N(C3)CC4=CC=CC=C4Cl
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
