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
-2.5412 1.4208 0.9149 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6226 -2.7737 1.3715 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0816 1.4188 -0.1878 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5150 -1.4181 0.5119 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7963 -0.5045 -0.4375 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3529 4.1469 -0.1154 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4149 -0.3322 -0.6678 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8302 0.8179 0.2877 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5120 -1.3328 -0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3410 -1.8844 -0.6550 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7733 1.9233 0.4147 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8023 -2.7854 0.2660 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6585 -1.8990 1.1818 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6860 -1.7032 -1.8892 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6365 -3.5170 0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7312 -0.2040 0.4600 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2079 1.4385 -0.1094 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5186 -2.4280 -2.1556 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4035 2.0830 0.5335 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0037 -3.3205 -1.2175 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9344 2.1054 0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7007 0.2731 -0.4970 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4700 0.3204 0.7126 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2846 -1.2848 1.0861 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2032 1.4062 0.4144 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1412 1.9460 -1.0726 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4179 1.3892 -1.3058 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4372 3.4340 0.2637 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8077 3.4621 -0.2245 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8123 -2.1981 2.1402 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3159 -0.8747 -0.9885 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9812 0.0946 -1.5805 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0283 0.4148 1.2868 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6402 2.3741 -0.5791 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1324 2.6986 1.1036 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4058 -1.7690 1.9521 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4805 -3.3315 2.2022 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0713 -1.0116 -2.6327 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9401 1.8208 -1.1141 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3444 2.1938 0.4199 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2341 -4.2112 0.7434 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0081 -2.2910 -3.1052 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9051 -3.8721 -1.4445 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8009 -0.0738 1.4646 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1936 0.3368 0.6045 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8776 2.7901 -1.7097 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1013 1.7858 -2.0448 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2202 -2.1140 0.7191 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3330 4.0373 0.3613 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6451 4.0963 -0.4972 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5516 -2.9721 2.3713 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6066 -1.6458 3.0628 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8901 -2.6996 1.8289 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 19 1 0 0 0 0
2 12 1 0 0 0 0
2 13 1 0 0 0 0
2 37 1 0 0 0 0
3 8 1 0 0 0 0
3 39 1 0 0 0 0
3 40 1 0 0 0 0
4 5 1 0 0 0 0
4 24 1 0 0 0 0
4 48 1 0 0 0 0
5 22 2 0 0 0 0
6 28 1 0 0 0 0
6 29 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 31 1 0 0 0 0
7 32 1 0 0 0 0
8 11 1 0 0 0 0
8 33 1 0 0 0 0
9 10 1 0 0 0 0
9 13 2 0 0 0 0
10 12 1 0 0 0 0
10 14 2 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 15 2 0 0 0 0
13 36 1 0 0 0 0
14 18 1 0 0 0 0
14 38 1 0 0 0 0
15 20 1 0 0 0 0
15 41 1 0 0 0 0
16 22 1 0 0 0 0
16 23 1 0 0 0 0
16 24 2 0 0 0 0
17 21 1 0 0 0 0
17 23 2 0 0 0 0
17 26 1 0 0 0 0
18 20 2 0 0 0 0
18 42 1 0 0 0 0
19 25 1 0 0 0 0
19 28 2 0 0 0 0
20 43 1 0 0 0 0
21 25 2 0 0 0 0
21 29 1 0 0 0 0
22 27 1 0 0 0 0
23 44 1 0 0 0 0
24 30 1 0 0 0 0
25 45 1 0 0 0 0
26 27 2 0 0 0 0
26 46 1 0 0 0 0
27 47 1 0 0 0 0
28 49 1 0 0 0 0
29 50 1 0 0 0 0
30 51 1 0 0 0 0
30 52 1 0 0 0 0
30 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-1-(1H-indol-3-yl)-3-[5-(3-methyl-2H-indazol-5-yl)pyridin-3-yl]oxypropan-2-amine
4.2 InChl
InChI=1S/C24H23N5O/c1-15-22-10-16(6-7-24(22)29-28-15)17-9-20(13-26-11-17)30-14-19(25)8-18-12-27-23-5-3-2-4-21(18)23/h2-7,9-13,19,27H,8,14,25H2,1H3,(H,28,29)/t19-/m0/s1
4.3 InChlKey
YWTBGJGMTBHQTM-IBGZPJMESA-N
4.4 Canonical SMILES
CC1=C2C=C(C=CC2=NN1)C3=CC(=CN=C3)OCC(CC4=CNC5=CC=CC=C54)N
4.5 lsomeric SMILES
CC1=C2C=C(C=CC2=NN1)C3=CC(=CN=C3)OC[C@H](CC4=CNC5=CC=CC=C54)N
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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 千层塔 |
Serrate Clubmoss |
Huperzia serrata [Syn. Lycopodium serratum ] |
7. 相关靶点
8. 相关疾病
