3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 40 0 1 0 0 0 0 0999 V2000
-0.1090 -2.5962 -1.4002 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8700 -2.4755 0.1071 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9671 -1.1189 0.0821 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7228 1.4360 -0.2359 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1977 1.2565 -0.0461 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8400 -0.7174 0.2859 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3268 -2.0695 0.6294 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0561 -2.2858 -0.0141 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9723 0.3168 0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4619 0.1916 0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1669 -0.2170 0.1981 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0645 1.1374 -0.1337 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3466 -1.3649 0.0994 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1998 -0.1568 0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4485 -0.7766 0.3724 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5904 1.0996 -0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1847 1.9586 -0.3041 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5771 0.0338 0.2046 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4449 1.3801 -0.1292 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5934 -0.2744 0.1275 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3993 2.2413 -0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3855 0.8724 0.0946 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7897 2.1290 0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2337 -2.1321 1.7205 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0311 -2.8412 0.2999 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5362 -3.1554 0.4485 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3500 2.3478 -0.4629 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5676 -1.8243 0.6332 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0833 3.0076 -0.5614 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6575 -3.3971 -1.4574 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5676 -0.3934 0.3368 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3350 1.9915 -0.2543 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0775 -1.2450 0.1896 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9490 3.2292 -0.0981 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4675 0.7861 0.1318 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4072 3.0222 -0.0136 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 30 1 0 0 0 0
2 13 2 0 0 0 0
3 8 1 0 0 0 0
3 10 1 0 0 0 0
3 13 1 0 0 0 0
4 9 1 0 0 0 0
4 12 1 0 0 0 0
4 27 1 0 0 0 0
5 10 2 0 0 0 0
5 16 1 0 0 0 0
6 7 1 0 0 0 0
6 9 2 0 0 0 0
6 11 1 0 0 0 0
7 8 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 26 1 0 0 0 0
9 10 1 0 0 0 0
11 12 1 0 0 0 0
11 15 2 0 0 0 0
12 17 2 0 0 0 0
13 14 1 0 0 0 0
14 16 1 0 0 0 0
14 20 2 0 0 0 0
15 18 1 0 0 0 0
15 28 1 0 0 0 0
16 21 2 0 0 0 0
17 19 1 0 0 0 0
17 29 1 0 0 0 0
18 19 2 0 0 0 0
18 31 1 0 0 0 0
19 32 1 0 0 0 0
20 22 1 0 0 0 0
20 33 1 0 0 0 0
21 23 1 0 0 0 0
21 34 1 0 0 0 0
22 23 2 0 0 0 0
22 35 1 0 0 0 0
23 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(12R)-12-hydroxy-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one
4.2 InChl
InChI=1S/C18H13N3O2/c22-15-9-12-10-5-1-3-7-13(10)19-16(12)17-20-14-8-4-2-6-11(14)18(23)21(15)17/h1-8,15,19,22H,9H2/t15-/m1/s1
4.3 InChlKey
DPDVXGJNOSVWGA-OAHLLOKOSA-N
4.4 Canonical SMILES
C1C(N2C(=NC3=CC=CC=C3C2=O)C4=C1C5=CC=CC=C5N4)O
4.5 lsomeric SMILES
C1[C@H](N2C(=NC3=CC=CC=C3C2=O)C4=C1C5=CC=CC=C5N4)O
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
