3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 57 0 1 0 0 0 0 0999 V2000
4.0597 -0.0650 0.5265 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5993 1.0735 -1.9865 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2324 0.0562 -1.1645 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8894 -0.1669 -0.8957 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4523 -1.2599 0.0162 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6701 0.5014 -1.4592 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5278 0.0831 -0.5087 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9536 -1.2992 0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1464 -0.2400 -1.6777 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8496 0.0745 -0.1878 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1237 -1.3717 0.3319 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1759 0.5340 -0.8709 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3397 1.0526 0.9164 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8607 -2.4692 -0.4878 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1542 1.1905 -0.1242 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6140 2.4169 0.8209 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6318 -1.5663 1.6162 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3827 0.2880 -2.2281 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3905 0.5622 1.9988 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1059 -3.7614 -0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3395 1.6008 -0.7347 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1580 3.2909 1.8078 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8769 -2.8584 2.0808 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5677 0.6983 -2.8388 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8466 1.4359 2.9857 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6140 -3.9561 1.2610 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5462 1.3547 -2.0920 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5724 2.8004 2.8902 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9735 -2.2003 0.0733 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4906 0.1250 -2.4741 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7791 1.5902 -1.5170 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7086 0.8648 0.2266 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5985 -1.6045 1.0063 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6893 -2.0863 -0.6866 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9790 -0.7775 -2.6166 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9384 -0.7538 -1.1224 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1714 0.8897 -1.7519 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4146 0.9784 -2.5080 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4991 -2.3567 -1.5059 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0537 1.3548 0.9446 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1245 2.8500 -0.0337 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9029 -0.7380 2.2640 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6528 -0.2362 -2.8382 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5959 -0.4810 2.1797 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9095 -4.6157 -0.6645 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1066 2.1012 -0.1509 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3596 4.3550 1.7268 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2851 -3.0098 3.0759 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7312 0.5025 -3.8945 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4051 1.0536 3.8353 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8095 -4.9619 1.6210 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4705 1.6707 -2.5666 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9279 3.4808 3.6584 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
2 9 1 0 0 0 0
2 38 1 0 0 0 0
3 7 1 0 0 0 0
3 10 1 0 0 0 0
3 37 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
5 8 1 0 0 0 0
5 29 1 0 0 0 0
6 7 1 0 0 0 0
6 30 1 0 0 0 0
6 31 1 0 0 0 0
7 8 1 0 0 0 0
7 32 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
11 14 2 0 0 0 0
11 17 1 0 0 0 0
12 15 2 0 0 0 0
12 18 1 0 0 0 0
13 16 2 0 0 0 0
13 19 1 0 0 0 0
14 20 1 0 0 0 0
14 39 1 0 0 0 0
15 21 1 0 0 0 0
15 40 1 0 0 0 0
16 22 1 0 0 0 0
16 41 1 0 0 0 0
17 23 2 0 0 0 0
17 42 1 0 0 0 0
18 24 2 0 0 0 0
18 43 1 0 0 0 0
19 25 2 0 0 0 0
19 44 1 0 0 0 0
20 26 2 0 0 0 0
20 45 1 0 0 0 0
21 27 2 0 0 0 0
21 46 1 0 0 0 0
22 28 2 0 0 0 0
22 47 1 0 0 0 0
23 26 1 0 0 0 0
23 48 1 0 0 0 0
24 27 1 0 0 0 0
24 49 1 0 0 0 0
25 28 1 0 0 0 0
25 50 1 0 0 0 0
26 51 1 0 0 0 0
27 52 1 0 0 0 0
28 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,3S,5S)-3-(tritylamino)-6-oxabicyclo[3.1.0]hexan-1-yl]methanol
4.2 InChl
InChI=1S/C25H25NO2/c27-18-24-17-22(16-23(24)28-24)26-25(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-15,22-23,26-27H,16-18H2/t22-,23-,24-/m0/s1
4.3 InChlKey
HIDDPUDMYMCTNU-HJOGWXRNSA-N
4.4 Canonical SMILES
C1C(CC2(C1O2)CO)NC(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5
4.5 lsomeric SMILES
C1[C@@H](C[C@@]2([C@H]1O2)CO)NC(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5
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
