3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 60 0 1 0 0 0 0 0999 V2000
-1.9383 1.9856 2.1183 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9411 -0.9479 -1.4844 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2755 -0.0527 -0.1363 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3984 0.5298 0.3100 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2963 0.2029 -1.1445 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1630 0.7761 1.0515 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9167 -0.6279 -0.7954 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7868 1.9617 0.8422 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0493 0.3348 -0.6002 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0209 1.5034 0.1383 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6101 1.1853 1.2508 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6010 -0.2306 -0.5513 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3099 2.0977 0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1977 -2.0352 -0.3015 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0895 1.2614 -0.7563 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8232 0.6374 0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8935 3.2690 0.5736 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1225 -3.1122 -1.1847 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5307 -2.2516 1.0355 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4269 1.5404 -1.0596 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2302 3.5589 0.2778 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9835 2.7062 -0.5260 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3804 -4.4056 -0.7308 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7885 -3.5451 1.4895 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4603 0.5053 -1.0098 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5747 0.8743 1.3750 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7135 -4.6221 0.6063 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8488 0.6102 -1.0926 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9631 0.9791 1.2924 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6002 0.8471 0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9904 -6.0050 1.0912 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5298 0.4693 -2.4116 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1383 0.1532 1.8985 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6827 -0.6687 -1.8675 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0325 2.4163 1.8085 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3046 2.7384 0.2351 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5978 -0.5596 -1.7358 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3189 3.9438 1.2017 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8643 -2.9594 -2.2292 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6217 -1.4328 1.7409 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0145 0.8787 -1.6873 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6845 4.4604 0.6804 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0201 2.9507 -0.7436 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3206 -5.2363 -1.4290 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0541 -3.7003 2.5318 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8980 0.3579 -1.9269 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1186 0.9493 2.3571 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5491 1.1563 2.1895 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6825 0.9311 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0547 -6.2354 0.9815 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7138 -6.1171 2.1452 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4111 -6.7445 0.5281 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5199 1.4258 -2.9436 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0317 -0.2847 -3.0306 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5702 0.1487 -2.2916 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 12 2 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 12 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
4 16 1 0 0 0 0
5 9 1 0 0 0 0
5 15 1 0 0 0 0
5 37 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 33 1 0 0 0 0
7 9 1 0 0 0 0
7 14 1 0 0 0 0
7 34 1 0 0 0 0
8 10 1 0 0 0 0
8 35 1 0 0 0 0
8 36 1 0 0 0 0
9 10 2 0 0 0 0
10 13 1 0 0 0 0
13 15 1 0 0 0 0
13 17 2 0 0 0 0
14 18 2 0 0 0 0
14 19 1 0 0 0 0
15 20 2 0 0 0 0
16 25 1 0 0 0 0
16 26 2 0 0 0 0
17 21 1 0 0 0 0
17 38 1 0 0 0 0
18 23 1 0 0 0 0
18 39 1 0 0 0 0
19 24 2 0 0 0 0
19 40 1 0 0 0 0
20 22 1 0 0 0 0
20 41 1 0 0 0 0
21 22 2 0 0 0 0
21 42 1 0 0 0 0
22 43 1 0 0 0 0
23 27 2 0 0 0 0
23 44 1 0 0 0 0
24 27 1 0 0 0 0
24 45 1 0 0 0 0
25 28 2 0 0 0 0
25 46 1 0 0 0 0
26 29 1 0 0 0 0
26 47 1 0 0 0 0
27 31 1 0 0 0 0
28 30 1 0 0 0 0
28 32 1 0 0 0 0
29 30 2 0 0 0 0
29 48 1 0 0 0 0
30 49 1 0 0 0 0
31 50 1 0 0 0 0
31 51 1 0 0 0 0
31 52 1 0 0 0 0
32 53 1 0 0 0 0
32 54 1 0 0 0 0
32 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(15S)-13-(3-methylphenyl)-10-(4-methylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
4.2 InChl
InChI=1S/C27H23N3O2/c1-16-10-12-18(13-11-16)25-24-21(20-8-3-4-9-22(20)28-24)15-23-26(31)29(27(32)30(23)25)19-7-5-6-17(2)14-19/h3-14,23,25,28H,15H2,1-2H3/t23-,25?/m0/s1
4.3 InChlKey
GSIRJUOXIVJFSV-LFQPHHBNSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)C2C3=C(C[C@@H]4N2C(=O)N(C4=O)C5=CC=CC(=C5)C)C6=CC=CC=C6N3
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
