3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 49 0 0 0 0 0 0 0999 V2000
5.4748 -1.2414 -0.1812 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.8976 -2.9384 -0.1485 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8204 0.7096 -0.0634 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2080 -0.6166 -0.0377 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0912 1.8266 0.0896 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9911 -0.2668 -0.1250 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2158 -2.6644 -0.1475 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5597 0.6243 -0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1694 2.0470 -0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6431 -0.6383 0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6518 -0.4207 -0.1006 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0292 -1.6540 -0.0969 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0492 2.7142 0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4443 -1.7968 -0.0798 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3827 -0.6106 -1.1703 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2975 -0.6865 1.2431 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3877 2.7400 -0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0771 4.1184 0.1232 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8696 -2.7548 -0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7765 -0.6306 -1.1219 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6915 -0.7067 1.2914 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3434 4.1377 -0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7106 -0.5582 -2.5042 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5332 -0.7173 2.5270 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1320 4.8179 0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4309 -0.6787 0.1089 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7020 -1.4099 -0.1479 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0058 -2.7450 0.6865 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3422 2.2331 -0.1657 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0180 4.6539 0.2038 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4905 -3.7714 -0.1232 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3685 -0.6086 -2.0330 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2180 -0.7436 2.2415 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2724 4.7014 -0.0614 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4347 -0.5985 -3.3254 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0350 -1.4101 -2.6318 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1464 0.3734 -2.6147 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1987 -0.8004 3.3934 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9524 0.2020 2.6525 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8602 -1.5803 2.5571 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1258 5.9037 0.1218 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5163 -0.6941 0.1466 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5410 -2.8013 1.6747 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7479 -3.6360 0.1079 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0914 -2.7185 0.8137 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
1 28 1 0 0 0 0
2 14 2 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
3 11 1 0 0 0 0
4 8 1 0 0 0 0
4 10 1 0 0 0 0
4 14 1 0 0 0 0
5 8 2 0 0 0 0
5 13 1 0 0 0 0
6 11 2 0 0 0 0
6 27 1 0 0 0 0
7 19 1 0 0 0 0
7 27 2 0 0 0 0
9 13 1 0 0 0 0
9 17 2 0 0 0 0
10 15 2 0 0 0 0
10 16 1 0 0 0 0
11 12 1 0 0 0 0
12 14 1 0 0 0 0
12 19 2 0 0 0 0
13 18 2 0 0 0 0
15 20 1 0 0 0 0
15 23 1 0 0 0 0
16 21 2 0 0 0 0
16 24 1 0 0 0 0
17 22 1 0 0 0 0
17 29 1 0 0 0 0
18 25 1 0 0 0 0
18 30 1 0 0 0 0
19 31 1 0 0 0 0
20 26 2 0 0 0 0
20 32 1 0 0 0 0
21 26 1 0 0 0 0
21 33 1 0 0 0 0
22 25 2 0 0 0 0
22 34 1 0 0 0 0
23 35 1 0 0 0 0
23 36 1 0 0 0 0
23 37 1 0 0 0 0
24 38 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
25 41 1 0 0 0 0
26 42 1 0 0 0 0
28 43 1 0 0 0 0
28 44 1 0 0 0 0
28 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
9-(2,6-dimethylphenyl)-4-methylsulfanyl-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-8-one
4.2 InChl
InChI=1S/C21H17N5OS/c1-12-7-6-8-13(2)17(12)26-19(27)14-11-22-20(28-3)24-18(14)25-16-10-5-4-9-15(16)23-21(25)26/h4-11H,1-3H3
4.3 InChlKey
JLHUTAPHCYEYEL-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=CC=C1)C)N2C(=O)C3=CN=C(N=C3N4C2=NC5=CC=CC=C54)SC
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
