3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 68 0 0 0 0 0 0 0999 V2000
-2.0045 0.2059 0.4792 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0125 -0.5906 0.2637 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0005 -0.1300 0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0890 -0.9490 0.6863 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0441 0.7903 -0.4955 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0195 -0.7759 -0.8291 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1126 0.4039 0.9090 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1798 -0.2597 -0.2494 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1786 0.1029 -0.2714 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8789 0.8636 -1.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1437 -1.0325 0.6388 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1552 -0.8449 -0.9518 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8657 0.9707 0.7726 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5554 0.5665 -2.1667 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9172 -2.0277 0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9236 -0.3740 -1.9971 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5271 2.1105 0.3624 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8159 2.1459 -0.4945 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2155 -0.7155 1.9801 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2439 -2.1471 -0.5034 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8069 0.5926 2.0986 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1964 1.5962 -2.8556 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8007 -2.7364 0.8908 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8191 -1.2428 -2.6209 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1568 2.9063 1.3194 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4570 3.1754 -1.1835 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0990 -1.4244 2.7942 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1395 -3.0158 -1.1270 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4365 1.3885 3.0556 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1472 2.9005 -2.3642 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8915 -2.4349 2.2495 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9270 -2.5636 -2.1859 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1116 2.5453 2.6659 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9398 -1.2085 1.7401 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3216 -1.8768 0.1476 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2428 0.6216 -1.5622 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8498 1.8583 -0.3503 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1977 -0.2402 -1.7701 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8335 -1.8263 -1.0784 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9755 0.2650 1.9868 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3106 1.4672 0.7192 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8469 -0.9644 -1.0306 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8394 0.8124 -1.0445 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5946 -0.4414 -2.5671 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8504 -2.2807 -0.9767 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8438 0.6481 -2.3532 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5632 2.4101 -0.6801 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3125 2.3902 0.4357 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6267 0.0775 2.4302 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6585 -2.5241 0.3293 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3275 -0.3215 2.4346 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7322 1.3826 -3.7759 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4164 -3.5246 0.4672 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4308 -0.8914 -3.4465 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6810 3.8080 1.0163 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4245 4.1901 -0.7976 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1732 -1.1869 3.8515 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2269 -4.0433 -0.7859 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4095 1.1027 4.1031 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6473 3.7020 -2.9000 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5797 -2.9863 2.8834 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6247 -3.2398 -2.6711 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6033 3.1640 3.4109 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 5 1 0 0 0 0
1 8 1 0 0 0 0
2 6 1 0 0 0 0
2 7 1 0 0 0 0
2 9 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
4 34 1 0 0 0 0
4 35 1 0 0 0 0
5 36 1 0 0 0 0
5 37 1 0 0 0 0
6 38 1 0 0 0 0
6 39 1 0 0 0 0
7 40 1 0 0 0 0
7 41 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 42 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
9 43 1 0 0 0 0
10 14 2 0 0 0 0
10 18 1 0 0 0 0
11 15 2 0 0 0 0
11 19 1 0 0 0 0
12 16 2 0 0 0 0
12 20 1 0 0 0 0
13 17 2 0 0 0 0
13 21 1 0 0 0 0
14 22 1 0 0 0 0
14 44 1 0 0 0 0
15 23 1 0 0 0 0
15 45 1 0 0 0 0
16 24 1 0 0 0 0
16 46 1 0 0 0 0
17 25 1 0 0 0 0
17 47 1 0 0 0 0
18 26 2 0 0 0 0
18 48 1 0 0 0 0
19 27 2 0 0 0 0
19 49 1 0 0 0 0
20 28 2 0 0 0 0
20 50 1 0 0 0 0
21 29 2 0 0 0 0
21 51 1 0 0 0 0
22 30 2 0 0 0 0
22 52 1 0 0 0 0
23 31 2 0 0 0 0
23 53 1 0 0 0 0
24 32 2 0 0 0 0
24 54 1 0 0 0 0
25 33 2 0 0 0 0
25 55 1 0 0 0 0
26 30 1 0 0 0 0
26 56 1 0 0 0 0
27 31 1 0 0 0 0
27 57 1 0 0 0 0
28 32 1 0 0 0 0
28 58 1 0 0 0 0
29 33 1 0 0 0 0
29 59 1 0 0 0 0
30 60 1 0 0 0 0
31 61 1 0 0 0 0
32 62 1 0 0 0 0
33 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,6-dibenzhydryl-2,6-diazaspiro[3.3]heptane
4.2 InChl
InChI=1S/C31H30N2/c1-5-13-25(14-6-1)29(26-15-7-2-8-16-26)32-21-31(22-32)23-33(24-31)30(27-17-9-3-10-18-27)28-19-11-4-12-20-28/h1-20,29-30H,21-24H2
4.3 InChlKey
UPVDPYLKLAKPQM-UHFFFAOYSA-N
4.4 Canonical SMILES
C1C2(CN1C(C3=CC=CC=C3)C4=CC=CC=C4)CN(C2)C(C5=CC=CC=C5)C6=CC=CC=C6
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
