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
5.0699 -0.3067 1.0705 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.2152 -1.5054 -1.1842 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6470 3.2906 -0.4728 N 0 0 1 0 0 0 0 0 0 0 0 0
0.3050 1.1888 -0.6026 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8628 1.0526 0.3838 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6732 2.6587 -0.4204 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5880 2.4061 0.2312 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3382 0.1341 -0.3259 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7296 -0.1821 0.2646 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6445 4.6497 0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9811 -1.2001 -0.5754 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3656 -1.3443 -0.4404 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6133 0.3980 0.1843 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9541 -0.2001 0.9630 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8747 -2.2463 -0.3411 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2348 -2.4452 -0.4968 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5049 -0.6484 0.4378 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8059 -1.3055 0.9204 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1361 -1.9675 0.1771 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4488 -2.4270 0.1834 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0434 1.0569 -1.6394 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4425 1.0202 1.4029 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3292 3.0178 -1.2201 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1602 2.8401 0.5462 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8673 2.7857 1.2222 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5013 2.3223 -0.3685 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0411 5.2777 -0.5359 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3439 4.6937 1.0963 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6409 5.0954 -0.0490 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9234 1.4188 0.3904 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2597 0.6594 1.5562 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5968 -3.2720 -0.5659 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9610 -3.3292 -1.0683 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7466 -1.2868 1.4628 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8265 -2.7861 0.3634 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1104 -3.2869 0.1417 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
4. 国际命名与标识
4.1 IUPAC Name
(2R,6R)-9-chloro-4-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
4.3 InChlKey
VSWBSWWIRNCQIJ-GJZGRUSLSA-N
4.4 Canonical SMILES
CN1CC2C(C1)C3=C(C=CC(=C3)Cl)OC4=CC=CC=C24
4.5 lsomeric SMILES
CN1C[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
