3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 39 0 1 0 0 0 0 0999 V2000
5.0696 -0.3063 1.0710 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.2150 -1.5049 -1.1847 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6476 3.2904 -0.4730 N 0 0 1 0 0 0 0 0 0 0 0 0
0.3049 1.1890 -0.6023 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8630 1.0525 0.3839 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6727 2.6589 -0.4199 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5886 2.4057 0.2308 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3382 0.1344 -0.3258 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7293 -0.1825 0.2649 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6458 4.6496 0.0431 C 1 0 0 0 0 0 0 0 0 0 0 0
0.9812 -1.1997 -0.5756 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3654 -1.3442 -0.4407 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6132 0.3983 0.1845 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9533 -0.2009 0.9638 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8749 -2.2460 -0.3417 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2344 -2.4452 -0.4974 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5049 -0.6480 0.4378 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8051 -1.3065 0.9211 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1363 -1.9671 0.1768 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4483 -2.4275 0.1833 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0433 1.0572 -1.6392 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4428 1.0204 1.4030 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1591 2.8403 0.5471 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3290 3.0183 -1.2192 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8685 2.7854 1.2216 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5016 2.3214 -0.3694 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6423 5.0950 -0.0497 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.3456 4.6938 1.0961 H 1 0 0 0 0 0 0 0 0 0 0 0
0.0398 5.2778 -0.5359 H 1 0 0 0 0 0 0 0 0 0 0 0
2.9231 1.4191 0.3908 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2589 0.6583 1.5574 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5971 -3.2717 -0.5668 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9606 -3.3289 -1.0694 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7455 -1.2881 1.4641 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8266 -2.7857 0.3630 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1097 -3.2875 0.1415 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
2 11 1 0 0 0 0
2 12 1 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 10 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 21 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 23 1 0 0 0 0
6 24 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 11 2 0 0 0 0
8 13 1 0 0 0 0
9 12 1 0 0 0 0
9 14 2 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 15 1 0 0 0 0
12 16 2 0 0 0 0
13 17 2 0 0 0 0
13 30 1 0 0 0 0
14 18 1 0 0 0 0
14 31 1 0 0 0 0
15 19 2 0 0 0 0
15 32 1 0 0 0 0
16 20 1 0 0 0 0
16 33 1 0 0 0 0
17 19 1 0 0 0 0
18 20 2 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
20 36 1 0 0 0 0
M ISO 4 10 13 27 2 28 2 29 2
4. 国际命名与标识
4.1 IUPAC Name
(2R,6R)-9-chloro-4-(trideuterio(113C)methyl)-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/C17H16ClNO/c1-19-9-14-12-4-2-3-5-16(12)20-17-7-6-11(18)8-13(17)15(14)10-19/h2-8,14-15H,9-10H2,1H3/t14-,15-/m0/s1/i1+1D3
4.3 InChlKey
VSWBSWWIRNCQIJ-LBPJCRQQSA-N
4.4 Canonical SMILES
CN1CC2C(C1)C3=C(C=CC(=C3)Cl)OC4=CC=CC=C24
4.5 lsomeric SMILES
[2H][13C]([2H])([2H])N1C[C@@H]2[C@@H](C1)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
