3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 51 0 1 0 0 0 0 0999 V2000
7.1079 0.5229 -0.6173 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6307 0.5182 -0.0403 N 0 0 1 0 0 0 0 0 0 0 0 0
-2.6037 -1.3781 0.3402 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0649 0.3491 0.3011 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5993 -0.8981 -0.4581 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1493 -0.6608 0.4658 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8327 -2.1507 -0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3339 -1.9468 -0.2192 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9757 1.5428 -0.0465 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0424 1.7899 0.4406 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6162 -0.4371 0.2555 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3870 2.0156 -0.1102 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0857 -1.0900 -0.3020 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2055 0.7836 0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4276 1.2809 0.3785 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9194 -0.1110 0.0856 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6075 0.5777 -0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8306 -0.7874 0.1209 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3931 -0.3402 0.2469 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7140 1.4155 -0.3323 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1101 -1.3539 0.0966 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9984 0.8608 -0.3609 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1911 -0.5028 -0.1495 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1506 0.1839 1.3860 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4215 -0.7602 -1.5355 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0086 -0.7545 1.5504 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1942 -2.8206 0.1816 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1088 -1.9121 -1.2939 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1584 -3.0246 -0.5986 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0368 -2.3725 1.0345 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6554 2.4582 0.4613 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9362 1.7412 -1.1256 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0310 1.8079 1.5384 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6259 2.6517 0.1040 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8576 2.8458 0.4281 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3296 2.2962 -1.1693 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4889 -2.0713 -0.5405 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5191 1.4548 1.4583 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0626 2.0240 -0.1176 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4642 -2.3603 0.5330 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6847 -1.3719 0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6963 -0.1259 1.2769 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5794 2.4807 -0.4978 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2622 -2.4153 0.2622 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8548 1.5027 -0.5496 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1978 -0.9124 -0.1753 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8571 0.3027 -1.5310 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 47 1 0 0 0 0
2 4 1 0 0 0 0
2 6 1 0 0 0 0
2 10 1 0 0 0 0
3 11 1 0 0 0 0
3 18 1 0 0 0 0
3 40 1 0 0 0 0
4 5 1 0 0 0 0
4 9 1 0 0 0 0
4 24 1 0 0 0 0
5 7 1 0 0 0 0
5 13 1 0 0 0 0
5 25 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 26 1 0 0 0 0
7 8 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 15 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 12 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 14 2 0 0 0 0
12 14 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 16 2 0 0 0 0
13 37 1 0 0 0 0
14 17 1 0 0 0 0
15 16 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 19 1 0 0 0 0
17 18 1 0 0 0 0
17 20 2 0 0 0 0
18 21 2 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
20 22 1 0 0 0 0
20 43 1 0 0 0 0
21 23 1 0 0 0 0
21 44 1 0 0 0 0
22 23 2 0 0 0 0
22 45 1 0 0 0 0
23 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,14R,19R)-3,13-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-2(10),4,6,8,17-pentaen-17-yl]methanol
4.2 InChl
InChI=1S/C20H24N2O/c23-12-13-5-7-18-14(11-13)6-8-19-20-16(9-10-22(18)19)15-3-1-2-4-17(15)21-20/h1-4,11,14,18-19,21,23H,5-10,12H2/t14-,18-,19-/m1/s1
4.3 InChlKey
ZIKRKRUIEOVRGS-NIKGAXFTSA-N
4.4 Canonical SMILES
C1C[C@@H]2C3=C(CCN2[C@H]4[C@H]1C=C(CC4)CO)C5=CC=CC=C5N3
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
