3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 48 0 1 0 0 0 0 0999 V2000
-0.5277 -3.1329 0.0847 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7874 1.8888 -0.2801 N 0 0 2 0 0 0 0 0 0 0 0 0
-0.6673 -0.8856 -0.2304 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2030 -0.6263 -0.1520 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3644 0.5373 -0.7319 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3525 -0.4804 1.3804 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0889 0.3319 -0.4644 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5213 -1.9718 -0.5076 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6066 -0.6283 -0.8035 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8201 0.9199 1.7730 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9158 1.9999 1.1810 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8702 2.9255 -0.8236 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0206 1.3330 -0.3583 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6264 2.7685 -0.4373 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0492 -2.0854 -0.1658 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2681 0.7104 -0.1102 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0344 -0.6755 -0.0391 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4079 -1.7943 -0.3018 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5771 1.1997 0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0886 -1.5745 0.2041 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6212 0.3037 0.3217 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3783 -1.0634 0.3799 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4803 0.5161 -1.8261 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0011 -1.2354 1.8309 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3768 -0.6442 1.8582 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9971 -2.7994 0.0309 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6068 -2.1748 -1.5830 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1477 0.3041 -0.6107 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5154 -0.7038 -1.8947 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8156 1.0075 2.8661 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8567 1.0815 1.4569 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9414 1.9470 1.6815 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3444 2.9781 1.4307 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9501 2.8964 -1.9190 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2191 3.9253 -0.5368 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2504 3.2954 -1.1677 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7984 3.2334 0.5410 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6261 -1.7612 0.7672 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9858 -2.7690 -0.5567 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3889 -1.7714 -0.7939 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7799 2.2664 0.0398 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9270 -2.6455 0.2587 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6303 0.6802 0.4651 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2018 -1.7475 0.5682 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 5 1 0 0 0 0
2 11 1 0 0 0 0
2 12 1 0 0 0 0
3 7 1 0 0 0 0
3 15 1 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 8 1 0 0 0 0
4 9 1 0 0 0 0
5 7 1 0 0 0 0
5 23 1 0 0 0 0
6 10 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 13 2 0 0 0 0
8 15 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 18 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 11 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 14 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 14 1 0 0 0 0
13 16 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
16 17 1 0 0 0 0
16 19 2 0 0 0 0
17 20 2 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 21 1 0 0 0 0
19 41 1 0 0 0 0
20 22 1 0 0 0 0
20 42 1 0 0 0 0
21 22 2 0 0 0 0
21 43 1 0 0 0 0
22 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-one
4.2 InChl
InChI=1S/C19H22N2O/c1-2-19-9-5-10-20-11-8-14-13-6-3-4-7-15(13)21(16(22)12-19)17(14)18(19)20/h3-4,6-7,18H,2,5,8-12H2,1H3/t18-,19+/m1/s1
4.3 InChlKey
WYJAPUKIYAZSEM-MOPGFXCFSA-N
4.4 Canonical SMILES
CCC12CCCN3C1C4=C(CC3)C5=CC=CC=C5N4C(=O)C2
4.5 lsomeric SMILES
CC[C@@]12CCCN3[C@@H]1C4=C(CC3)C5=CC=CC=C5N4C(=O)C2
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
