3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 58 0 1 0 0 0 0 0999 V2000
0.2446 1.2968 -1.4576 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9765 -3.3425 0.9705 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6916 -0.3109 -0.5883 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4232 -1.8691 -0.1842 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5690 -0.9011 1.3755 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7773 0.6144 -0.3214 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4922 -1.0159 -1.4030 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9705 0.2434 -1.2156 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0430 0.6436 1.1920 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9009 -0.5274 -1.8202 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4790 0.1353 -1.1311 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9781 -1.7395 -0.5050 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6438 -2.3113 0.5139 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7846 -0.3769 -0.6385 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0940 1.2804 -1.2520 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9713 1.7650 1.6605 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6461 -1.2313 0.4285 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8147 -2.3946 0.2050 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3236 0.9398 -0.4105 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4044 1.3363 1.9740 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0876 0.3898 0.9924 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8389 0.5234 -0.3366 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3139 0.1742 0.9342 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4424 1.6026 -1.0123 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3637 0.8574 1.5588 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4929 2.2931 -0.3973 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9446 1.9248 0.8682 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4442 1.6187 -0.6117 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0697 -1.5886 -2.2395 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5897 0.1551 -2.2438 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3812 -0.7438 -0.9798 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3869 -0.3269 1.5660 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0738 0.8072 1.6855 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3511 -1.2884 -2.4717 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8561 0.3969 -2.4054 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8783 -1.9328 0.0838 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0888 -2.1554 -1.5111 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4009 -2.5678 1.5501 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0016 -3.2147 0.0082 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7206 2.2786 -1.0047 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4412 1.3662 -2.2909 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5587 2.1784 2.5912 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9633 2.6055 0.9601 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9633 1.8291 -0.3501 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9079 0.1896 -0.9600 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3987 0.8402 2.9538 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0192 2.2362 2.0999 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5539 -0.5649 0.9457 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0715 0.1413 1.4130 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6904 -1.3639 2.2660 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1014 1.9020 -1.9992 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7176 0.5719 2.5438 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9609 3.1265 -0.9145 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7621 2.4753 1.3268 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 18 2 0 0 0 0
3 6 1 0 0 0 0
3 11 1 0 0 0 0
3 12 1 0 0 0 0
4 7 1 0 0 0 0
4 13 1 0 0 0 0
4 18 1 0 0 0 0
5 17 1 0 0 0 0
5 23 1 0 0 0 0
5 50 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 28 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 29 1 0 0 0 0
8 15 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 16 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 14 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
12 18 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 17 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 17 2 0 0 0 0
14 22 1 0 0 0 0
15 19 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 20 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
19 21 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 21 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
22 23 1 0 0 0 0
22 24 2 0 0 0 0
23 25 2 0 0 0 0
24 26 1 0 0 0 0
24 51 1 0 0 0 0
25 27 1 0 0 0 0
25 52 1 0 0 0 0
26 27 2 0 0 0 0
26 53 1 0 0 0 0
27 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(8S)-6-cyclooctyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
4.2 InChl
InChI=1S/C22H27N3O2/c26-21-14-24(15-8-4-2-1-3-5-9-15)22(27)20-12-17-16-10-6-7-11-18(16)23-19(17)13-25(20)21/h6-7,10-11,15,20,23H,1-5,8-9,12-14H2/t20-/m0/s1
4.3 InChlKey
LMOODQBJMLJAGV-FQEVSTJZSA-N
4.4 Canonical SMILES
C1CCCC(CCC1)N2CC(=O)N3CC4=C(C[C@H]3C2=O)C5=CC=CC=C5N4
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
