3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 54 0 0 0 0 0 0 0999 V2000
-6.1125 0.6202 -1.2091 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1676 0.1576 -1.2689 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6431 -0.0985 0.1792 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1375 -0.0152 -0.1477 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9857 -1.3403 0.5197 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7787 1.2579 0.7163 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5852 0.0729 -0.7548 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7207 -1.6310 1.6689 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3451 1.1074 2.0335 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8227 -0.3626 -2.0585 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1081 -2.2890 -0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8957 2.5325 0.1618 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6322 0.5869 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1766 0.1110 -1.0722 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5782 -2.8703 2.2931 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0287 2.2317 2.7962 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1070 -0.2839 -2.5970 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0346 -3.5281 0.6188 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5796 3.6567 0.9247 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9165 0.6657 -0.5281 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9865 0.2839 -2.1831 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7004 -3.8188 1.7681 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1460 3.5063 2.2419 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1539 0.2304 -1.8319 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3638 0.2389 -1.9978 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8818 0.0253 -0.7252 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9872 -0.1360 0.3205 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3156 -0.0271 -0.4993 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8876 -0.8844 0.6260 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4791 0.7135 -2.0606 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4160 -0.9195 2.1036 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1891 0.1480 2.5099 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0377 -0.7925 -2.6738 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4187 -2.1880 -0.9466 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2341 2.6764 -0.8607 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4804 0.9309 1.0291 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1519 -3.0978 3.1867 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3192 2.1151 3.8185 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2937 -0.6286 -3.6099 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7001 -4.2763 0.1978 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6709 4.6491 0.4932 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7319 1.0649 0.0678 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5773 0.4482 -3.1749 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5935 -4.7858 2.2509 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1026 4.3814 2.8350 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1542 0.2902 -2.2507 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0185 0.3682 -2.8554 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3170 -0.2947 1.3423 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9541 -0.2894 1.5400 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2669 -1.7689 0.7933 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8850 -1.2311 0.3393 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 2 0 0 0 0
2 4 1 0 0 0 0
2 14 1 0 0 0 0
2 30 1 0 0 0 0
3 14 2 0 0 0 0
3 27 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
5 8 2 0 0 0 0
5 11 1 0 0 0 0
6 9 2 0 0 0 0
6 12 1 0 0 0 0
7 10 2 0 0 0 0
7 13 1 0 0 0 0
8 15 1 0 0 0 0
8 31 1 0 0 0 0
9 16 1 0 0 0 0
9 32 1 0 0 0 0
10 17 1 0 0 0 0
10 33 1 0 0 0 0
11 18 2 0 0 0 0
11 34 1 0 0 0 0
12 19 2 0 0 0 0
12 35 1 0 0 0 0
13 20 2 0 0 0 0
13 36 1 0 0 0 0
14 21 1 0 0 0 0
15 22 2 0 0 0 0
15 37 1 0 0 0 0
16 23 2 0 0 0 0
16 38 1 0 0 0 0
17 24 2 0 0 0 0
17 39 1 0 0 0 0
18 22 1 0 0 0 0
18 40 1 0 0 0 0
19 23 1 0 0 0 0
19 41 1 0 0 0 0
20 24 1 0 0 0 0
20 42 1 0 0 0 0
21 25 2 0 0 0 0
21 43 1 0 0 0 0
22 44 1 0 0 0 0
23 45 1 0 0 0 0
24 46 1 0 0 0 0
25 26 1 0 0 0 0
25 47 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 48 1 0 0 0 0
28 29 1 0 0 0 0
29 49 1 0 0 0 0
29 50 1 0 0 0 0
29 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[6-(tritylamino)pyridin-3-yl]ethanone
4.2 InChl
InChI=1S/C26H22N2O/c1-20(29)21-17-18-25(27-19-21)28-26(22-11-5-2-6-12-22,23-13-7-3-8-14-23)24-15-9-4-10-16-24/h2-19H,1H3,(H,27,28)
4.3 InChlKey
HSUMLJTXYCMQJM-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)C1=CN=C(C=C1)NC(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4
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
