3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 50 0 1 0 0 0 0 0999 V2000
-1.7443 -2.2796 -1.1264 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8912 2.1500 -0.5627 N 0 0 1 0 0 0 0 0 0 0 0 0
1.4254 -2.0819 -0.0949 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6612 0.5741 0.9471 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1855 -0.0093 -0.2337 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0067 -0.2485 0.9787 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7080 -0.1080 -0.4133 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9117 0.8826 -1.3110 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4780 0.3759 -1.5738 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0434 2.0523 0.6332 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7760 -1.7392 1.2807 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2349 -1.5541 -0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0300 -2.3474 0.1010 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9159 -1.4670 -1.1037 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6702 0.2368 -0.2626 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0615 0.5414 2.2720 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3199 -1.0038 -0.1984 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5778 3.3176 -1.3743 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3925 1.4137 -0.3651 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4727 0.9546 3.4262 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7027 -1.0894 -0.2226 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7869 1.3353 -0.3898 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4373 0.0938 -0.3183 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6754 0.1595 1.7481 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7087 0.3183 -0.2510 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4448 1.0116 -2.2609 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4944 -0.4661 -2.2759 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0922 1.1575 -2.0910 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6083 2.5041 1.4574 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1317 2.6524 0.5269 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7381 -2.2429 1.4317 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2054 -1.8675 2.2072 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7783 -3.3950 0.2932 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7147 -2.0305 -0.6064 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2422 -1.3251 -2.1397 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0710 0.1439 2.3202 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5572 3.2989 -1.7700 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6950 4.2325 -0.7828 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2722 3.3993 -2.2175 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9027 2.3775 -0.4356 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1017 0.8932 4.3446 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4784 1.3527 3.4925 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2075 -2.0479 -0.1675 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3760 2.2452 -0.4693 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5230 0.0546 -0.3395 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 14 1 0 0 0 0
2 8 1 0 0 0 0
2 10 1 0 0 0 0
2 18 1 0 0 0 0
3 12 2 0 0 0 0
3 17 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 16 1 0 0 0 0
5 9 1 0 0 0 0
5 12 1 0 0 0 0
5 15 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 24 1 0 0 0 0
7 8 1 0 0 0 0
7 14 1 0 0 0 0
7 25 1 0 0 0 0
8 9 1 0 0 0 0
8 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 13 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 13 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 17 1 0 0 0 0
15 19 2 0 0 0 0
16 20 2 0 0 0 0
16 36 1 0 0 0 0
17 21 2 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
19 22 1 0 0 0 0
19 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
21 23 1 0 0 0 0
21 43 1 0 0 0 0
22 23 2 0 0 0 0
22 44 1 0 0 0 0
23 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,10S,12S,15S,16R,17S)-15-ethenyl-13-methyl-19-oxa-3,13-diazahexacyclo[14.3.1.02,10.04,9.010,15.012,17]icosa-2,4,6,8-tetraene
4.2 InChl
InChI=1S/C20H22N2O/c1-3-19-11-22(2)16-9-20(19)13-6-4-5-7-15(13)21-18(20)17-8-14(19)12(16)10-23-17/h3-7,12,14,16-17H,1,8-11H2,2H3/t12-,14+,16-,17+,19-,20-/m0/s1
4.3 InChlKey
VTLYEMHGPMGUOT-SQMWYMQWSA-N
4.4 Canonical SMILES
CN1CC2(C3CC4C5=NC6=CC=CC=C6C52CC1C3CO4)C=C
4.5 lsomeric SMILES
CN1C[C@]2([C@@H]3C[C@@H]4C5=NC6=CC=CC=C6[C@@]52C[C@H]1[C@H]3CO4)C=C
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
