3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 52 0 1 0 0 0 0 0999 V2000
-2.9605 -2.0203 -2.0054 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2037 -1.6238 1.1086 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3177 0.1041 -0.7562 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5599 1.6900 1.0032 N 0 0 2 0 0 0 0 0 0 0 0 0
-1.2949 0.3472 0.4338 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1499 -0.1156 -0.7821 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7914 -0.5655 1.5550 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2162 0.2943 0.1132 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3564 1.5711 2.2250 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9099 2.7718 0.1097 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9307 -1.6141 -1.1063 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3203 0.1238 2.5696 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6742 3.2973 -0.6243 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8058 1.2017 -0.8089 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0391 2.2933 -1.5307 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9105 -1.9883 1.3638 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9561 -2.4913 0.1208 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0669 -0.6331 0.7530 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1853 1.1053 -1.0897 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4317 -0.7029 0.4667 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9902 0.1608 -0.4609 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9706 -1.2178 -3.1762 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3365 -2.9021 0.4904 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1924 0.9140 0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9381 0.4856 -1.6647 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2182 0.0544 -0.5736 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3977 1.8761 2.0687 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9203 2.1766 3.0251 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3069 3.6144 0.6912 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7020 2.4938 -0.5938 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9611 -1.7616 -1.5993 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8173 -0.3037 3.4287 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0395 3.7019 0.1062 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9933 4.1467 -1.2421 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7479 2.8784 -2.1331 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6414 1.8629 -2.2690 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0059 -2.6355 2.2285 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0394 -3.5652 -0.0179 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6858 -1.3242 1.4988 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6428 1.7851 -1.8065 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5273 -1.7635 -3.9444 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5038 -0.2777 -3.0076 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9618 -1.0377 -3.5623 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7989 -2.8065 -0.4971 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3598 -3.3889 0.4027 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9810 -3.5219 1.1198 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9442 1.9734 -0.0921 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1359 0.6315 1.0838 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2152 0.7523 -0.3233 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 22 1 0 0 0 0
2 20 1 0 0 0 0
2 23 1 0 0 0 0
3 21 1 0 0 0 0
3 24 1 0 0 0 0
4 5 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
6 11 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 12 2 0 0 0 0
7 16 1 0 0 0 0
8 14 1 0 0 0 0
8 18 2 0 0 0 0
9 12 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 13 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 17 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
13 15 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 15 1 0 0 0 0
14 19 2 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 17 2 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
18 20 1 0 0 0 0
18 39 1 0 0 0 0
19 21 1 0 0 0 0
19 40 1 0 0 0 0
20 21 2 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4,5,17-trimethoxy-11-azatetracyclo[9.7.0.01,14.02,7]octadeca-2,4,6,13,15-pentaene
4.2 InChl
InChI=1S/C20H25NO3/c1-22-16-7-6-15-8-10-21-9-4-5-14-11-18(23-2)19(24-3)12-17(14)20(15,21)13-16/h6-8,11-12,16H,4-5,9-10,13H2,1-3H3
4.3 InChlKey
FCYJGRFDMUVIHS-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1CC23C(=CCN2CCCC4=CC(=C(C=C34)OC)OC)C=C1
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
