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
-6.4133 0.7640 -0.1296 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.2559 -0.8291 0.2395 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8750 1.3590 0.7152 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0425 3.6339 -0.4157 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1177 -0.1004 0.0924 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2108 -1.7722 -0.0893 N 0 0 2 0 0 0 0 0 0 0 0 0
3.0493 -1.5337 -0.0454 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0984 -2.0949 -1.1097 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8195 -2.7168 -0.5339 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4948 -1.8547 -0.3989 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2545 -0.8498 0.9497 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0246 0.8097 0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6966 0.4742 0.3650 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3919 -2.5126 0.3650 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4393 0.2688 0.3688 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2800 2.1209 -0.4272 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3215 1.4419 0.1912 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6491 -1.6934 0.2410 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0428 2.7239 -0.2711 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2632 3.0658 -0.5751 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0657 -0.8907 1.3030 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3971 -1.7369 -0.9356 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2302 -0.1317 1.1887 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5617 -0.9779 -1.0500 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9783 -0.1753 0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3640 3.2082 -0.0823 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8656 -1.9612 0.9470 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6072 -2.9072 -1.6468 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8512 -1.3434 -1.8695 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0838 -3.4123 0.2742 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3915 -3.3278 -1.3402 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8010 -2.8353 -0.0218 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7007 -1.8073 -1.4746 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0271 -1.2885 1.5889 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5145 -0.6133 1.6896 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2692 -2.8849 1.3918 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5429 -3.4161 -0.2430 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2775 2.4261 -0.7341 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3278 1.1390 0.4544 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5022 4.0595 -0.9438 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5252 -0.8685 2.2443 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0822 -2.3558 -1.7716 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5467 0.4838 2.0269 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1340 -1.0206 -1.9731 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0317 4.0571 -0.2625 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4496 2.9548 0.9798 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7006 2.3942 -0.7334 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 10 1 0 0 0 0
2 15 1 0 0 0 0
3 15 2 0 0 0 0
4 19 1 0 0 0 0
4 26 1 0 0 0 0
5 7 1 0 0 0 0
5 12 1 0 0 0 0
5 15 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 14 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 27 1 0 0 0 0
8 9 1 0 0 0 0
8 28 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
11 13 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 13 2 0 0 0 0
12 16 1 0 0 0 0
13 17 1 0 0 0 0
14 18 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
16 20 2 0 0 0 0
16 38 1 0 0 0 0
17 19 2 0 0 0 0
17 39 1 0 0 0 0
18 21 2 0 0 0 0
18 22 1 0 0 0 0
19 20 1 0 0 0 0
20 40 1 0 0 0 0
21 23 1 0 0 0 0
21 41 1 0 0 0 0
22 24 2 0 0 0 0
22 42 1 0 0 0 0
23 25 2 0 0 0 0
23 43 1 0 0 0 0
24 25 1 0 0 0 0
24 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6S)-9-[(4-chlorophenyl)methyl]-13-methoxy-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one
4.2 InChl
InChI=1S/C20H21ClN2O3/c1-25-18-6-7-19-15(10-18)12-22(11-14-2-4-16(21)5-3-14)9-8-17-13-26-20(24)23(17)19/h2-7,10,17H,8-9,11-13H2,1H3/t17-/m0/s1
4.3 InChlKey
OYYJOTOFLBBMBR-KRWDZBQOSA-N
4.4 Canonical SMILES
COC1=CC2=C(C=C1)N3[C@@H](CCN(C2)CC4=CC=C(C=C4)Cl)COC3=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
