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
-2.3297 1.3147 -1.7310 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1952 1.9235 2.3270 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9194 -2.7241 -0.2494 N 0 0 2 0 0 0 0 0 0 0 0 0
1.8134 -0.7093 1.2890 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2470 -0.2727 0.6699 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4777 -0.9104 -0.7253 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2780 -1.7316 -1.2969 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3345 -2.0386 0.9272 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4664 -1.2388 1.6013 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6964 1.1838 0.6203 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0523 -0.9212 -1.8315 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0551 0.0950 -1.7223 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7848 -1.1452 0.5077 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4085 2.0017 -0.4804 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9262 -0.6073 -0.7521 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8260 1.8809 1.9833 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0877 -3.8157 -0.7496 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0942 0.2005 -0.7423 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6302 0.1215 0.5493 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7757 3.3717 -0.7129 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0153 -1.0488 2.6816 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7512 0.9960 -1.7018 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7932 0.8041 0.9234 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9149 1.6830 -1.3387 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4261 1.5872 -0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2525 -0.1915 1.1098 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2730 -1.6609 -0.5827 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6872 -2.2775 -2.1594 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0127 -2.7958 1.6391 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1934 -1.9679 1.9891 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0828 -0.7206 2.4848 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6347 1.1570 0.3718 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3616 -0.0091 -2.3467 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4686 -1.5356 -2.5781 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0406 -0.3150 -2.7378 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1052 0.3082 -1.4858 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4678 2.1528 -0.2359 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4328 2.9009 1.9578 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2809 1.3500 2.7677 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5904 -4.3280 -1.5773 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8980 -3.4928 -1.0990 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0617 -4.5669 0.0340 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7044 3.2775 -0.9226 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9106 4.0397 0.1414 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2240 3.8533 -1.5894 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4543 -0.3339 3.2883 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0791 -1.0026 2.9241 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6679 -2.0665 2.8687 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3637 1.0814 -2.7130 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2000 0.7426 1.9270 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2620 2.3669 3.1897 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4248 2.2989 -2.0748 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3309 2.1307 0.2142 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 14 1 0 0 0 0
2 16 1 0 0 0 0
2 51 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 17 1 0 0 0 0
4 13 1 0 0 0 0
4 19 1 0 0 0 0
4 21 1 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 26 1 0 0 0 0
6 7 1 0 0 0 0
6 12 1 0 0 0 0
6 27 1 0 0 0 0
7 11 1 0 0 0 0
7 28 1 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
8 29 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 14 1 0 0 0 0
10 16 1 0 0 0 0
10 32 1 0 0 0 0
11 15 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 15 2 0 0 0 0
14 20 1 0 0 0 0
14 37 1 0 0 0 0
15 18 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 19 1 0 0 0 0
18 22 2 0 0 0 0
19 23 2 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 24 1 0 0 0 0
22 49 1 0 0 0 0
23 25 1 0 0 0 0
23 50 1 0 0 0 0
24 25 2 0 0 0 0
24 52 1 0 0 0 0
25 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,12R,13R,16R,17R,18R)-3,16,20-trimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8-tetraen-17-yl]methanol
4.2 InChl
InChI=1S/C21H28N2O2/c1-12-16(10-24)14-8-20-21-15(9-19(22(20)2)17(14)11-25-12)13-6-4-5-7-18(13)23(21)3/h4-7,12,14,16-17,19-20,24H,8-11H2,1-3H3/t12-,14+,16-,17-,19-,20-/m1/s1
4.3 InChlKey
IYRQKBCVJYGVMJ-WNDVSUNDSA-N
4.4 Canonical SMILES
C[C@@H]1[C@H]([C@@H]2C[C@@H]3C4=C(C[C@H]([C@@H]2CO1)N3C)C5=CC=CC=C5N4C)CO
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
