3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 59 0 0 0 0 0 0 0999 V2000
7.2697 0.3563 -0.1829 F 0 0 0 0 0 0 0 0 0 0 0 0
0.1224 -2.4619 0.3943 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6245 2.4211 -0.1376 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8379 0.8174 0.1793 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0295 -1.0164 0.1971 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2652 0.9935 -0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7362 -0.7528 -1.1134 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7503 -0.5110 1.4270 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3286 0.6562 -1.2118 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4014 0.8677 1.2644 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4443 -0.4925 0.1504 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5650 0.1632 -0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5832 -1.2657 0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5012 -2.7458 -0.0382 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0764 -3.1495 -0.4296 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7075 -0.3986 0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2114 0.9040 0.0974 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3079 2.6714 -1.4056 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4647 2.8294 0.9868 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1083 -0.2713 -1.2234 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1855 -0.1462 1.1882 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1006 -0.5881 -0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0430 2.0296 0.0969 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2836 -1.0225 -1.2221 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3608 -0.8974 1.1893 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9438 0.5287 -0.0929 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9098 -1.3356 -0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4210 1.8167 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5331 -1.4994 -1.2214 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0789 -0.9120 -1.9784 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0965 -0.4991 2.3098 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5351 -1.2394 1.6723 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5038 1.3805 -1.2501 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7946 0.7149 -2.1982 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9435 1.0534 2.1952 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6090 1.6264 1.2511 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2208 -3.1562 -0.7539 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7368 -3.1498 0.9537 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8731 -2.9481 -1.4872 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9415 -4.2242 -0.2704 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2242 1.6163 0.2410 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4769 3.7551 -1.4801 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3050 2.2319 -1.4947 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7169 2.4554 -2.2979 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0071 2.7096 1.9709 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4730 2.4046 0.9895 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6180 3.9149 0.9107 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6708 -0.0536 -2.1902 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8046 0.1747 2.1504 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5229 -1.5861 -0.1671 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6370 3.0330 0.1695 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7127 -1.3625 -2.1602 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8499 -1.1402 2.1282 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8253 -1.9197 -0.0148 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0943 2.6700 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
2 5 1 0 0 0 0
2 15 1 0 0 0 0
3 6 1 0 0 0 0
3 18 1 0 0 0 0
3 19 1 0 0 0 0
4 11 1 0 0 0 0
4 17 1 0 0 0 0
4 41 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
7 9 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 10 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 13 2 0 0 0 0
12 20 2 0 0 0 0
12 21 1 0 0 0 0
13 14 1 0 0 0 0
13 16 1 0 0 0 0
14 15 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 17 2 0 0 0 0
16 22 1 0 0 0 0
17 23 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 24 1 0 0 0 0
20 48 1 0 0 0 0
21 25 2 0 0 0 0
21 49 1 0 0 0 0
22 26 2 0 0 0 0
22 50 1 0 0 0 0
23 28 2 0 0 0 0
23 51 1 0 0 0 0
24 27 2 0 0 0 0
24 52 1 0 0 0 0
25 27 1 0 0 0 0
25 53 1 0 0 0 0
26 28 1 0 0 0 0
27 54 1 0 0 0 0
28 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-fluoro-N,N-dimethyl-1'-phenylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine
4.2 InChl
InChI=1S/C24H27FN2O/c1-27(2)23(17-6-4-3-5-7-17)11-13-24(14-12-23)22-19(10-15-28-24)20-16-18(25)8-9-21(20)26-22/h3-9,16,26H,10-15H2,1-2H3
4.3 InChlKey
CSMVOZKEWSOFER-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(C)C1(CCC2(CC1)C3=C(CCO2)C4=C(N3)C=CC(=C4)F)C5=CC=CC=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
