3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 52 0 0 0 0 0 0 0999 V2000
6.2066 1.7972 0.4488 S 0 0 0 0 0 0 0 0 0 0 0 0
3.2564 -1.5544 0.4263 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4684 1.7161 -0.9700 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9989 0.3883 1.0806 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0241 -0.9530 -0.6769 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7739 -0.2533 -0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5797 0.0757 0.9047 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2489 -0.3767 -1.4651 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4178 -0.9089 0.7223 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0714 -1.3522 -1.5692 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8548 0.8055 0.0895 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1595 0.4631 0.3826 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5845 -1.8878 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6038 -0.9369 0.6338 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1628 -1.8589 -0.8262 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7315 2.2171 -0.1032 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4407 -1.2404 -0.3252 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9317 2.8746 0.0653 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8995 -0.0438 -0.8764 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1617 -1.8631 0.6942 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0800 0.5303 -0.4037 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3493 -1.2969 1.1582 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8160 -0.1076 0.5980 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4713 2.3755 -0.1922 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5477 1.3905 0.2203 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2120 1.0927 0.7149 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8985 0.0430 1.9548 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0417 -0.7179 -2.1409 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9289 0.6064 -1.8365 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3977 -0.5726 1.3734 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7163 -1.9055 1.0732 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4072 -2.3737 -1.3482 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7236 -1.3447 -2.6097 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6422 -1.8730 -1.0928 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7888 -2.9138 0.3240 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6008 -1.1306 0.2249 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6363 -1.1022 1.7175 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9694 -2.8274 -0.3459 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3347 -2.0843 -1.8882 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8106 2.7281 -0.3535 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1200 3.9356 -0.0197 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3410 0.4482 -1.6690 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8113 -2.7927 1.1349 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9089 -1.7929 1.9466 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9005 3.1716 -0.8084 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9912 2.8379 0.6791 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3417 1.9038 0.7716 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9987 0.8968 -0.6495 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 18 1 0 0 0 0
2 6 1 0 0 0 0
2 13 1 0 0 0 0
3 21 1 0 0 0 0
3 24 1 0 0 0 0
4 23 1 0 0 0 0
4 25 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 15 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
7 9 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 10 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 12 2 0 0 0 0
11 16 1 0 0 0 0
12 14 1 0 0 0 0
13 14 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 17 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 18 2 0 0 0 0
16 40 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
18 41 1 0 0 0 0
19 21 1 0 0 0 0
19 42 1 0 0 0 0
20 22 2 0 0 0 0
20 43 1 0 0 0 0
21 23 2 0 0 0 0
22 23 1 0 0 0 0
22 44 1 0 0 0 0
24 25 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1'-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
4.2 InChl
InChI=1S/C20H23NO3S/c1-2-17-18(23-11-10-22-17)13-15(1)14-21-7-5-20(6-8-21)16-4-12-25-19(16)3-9-24-20/h1-2,4,12-13H,3,5-11,14H2
4.3 InChlKey
NCRPMBWORFWNGT-UHFFFAOYSA-N
4.4 Canonical SMILES
C1COC2(CCN(CC2)CC3=CC4=C(C=C3)OCCO4)C5=C1SC=C5
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
