3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 67 0 1 0 0 0 0 0999 V2000
7.3552 0.4238 -1.6336 S 0 0 0 0 0 0 0 0 0 0 0 0
1.3678 -2.8204 -0.7514 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7215 0.7043 2.2471 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1268 -0.9489 1.8922 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7546 -2.6258 -0.7990 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9839 -1.0066 0.6331 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0764 -2.1145 1.0440 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1785 0.0008 1.7246 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3402 -1.9000 0.2823 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9924 -0.3764 2.6510 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3184 -0.9647 0.5792 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1634 -2.0297 0.1628 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0762 -3.4104 1.8477 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3789 -1.1493 -0.3574 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3567 -0.3158 1.6745 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0464 1.3879 1.1169 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9942 -2.1883 -1.2110 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6295 -0.5323 -0.5660 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2644 -0.6655 0.0927 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7993 -2.6358 -2.2647 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0121 2.3596 1.3795 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9589 1.6890 0.2970 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4435 -0.9702 -1.6164 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0326 -2.0058 -2.4521 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8904 3.6324 0.8221 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8371 2.9618 -0.2605 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5288 -0.8758 -1.2607 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2482 -0.1227 0.9193 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8029 3.9335 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6718 5.2945 -0.5934 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7768 -0.5434 -1.7874 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4962 0.2097 0.3927 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7606 -0.0007 -0.9607 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3540 5.4010 -1.9549 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4381 2.2044 -1.2913 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0937 -0.0357 2.3305 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6484 0.4854 3.2333 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3121 -1.1514 3.3576 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9110 -3.4463 2.5568 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1609 -4.2856 1.1931 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8503 -3.5215 2.4232 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2372 -3.3814 -1.2270 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9682 0.2745 0.0772 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4818 -3.4442 -2.9149 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8650 2.1400 2.0160 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2116 0.9533 0.0308 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4077 -0.4963 -1.7801 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6806 -2.3310 -3.2620 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6503 4.3802 1.0329 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0088 3.1807 -0.9068 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7783 -1.2635 -1.9421 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0862 0.0248 1.9828 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0975 6.0432 0.0864 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6116 5.5577 -0.6962 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9623 -0.7072 -2.8462 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2521 0.6187 1.0583 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9200 4.6956 -2.6715 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2364 6.4117 -2.3583 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4255 5.1873 -1.8787 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3451 2.6138 -1.7439 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4737 2.3910 -0.2149 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5721 2.7150 -1.7209 H 0 0 0 0 0 0 0 0 0 0 0 0
1 33 1 0 0 0 0
1 35 1 0 0 0 0
2 12 2 0 0 0 0
3 15 2 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
4 15 1 0 0 0 0
5 9 1 0 0 0 0
5 17 1 0 0 0 0
5 42 1 0 0 0 0
6 12 1 0 0 0 0
6 15 1 0 0 0 0
6 19 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 16 1 0 0 0 0
8 36 1 0 0 0 0
9 11 2 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 14 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 17 1 0 0 0 0
14 18 2 0 0 0 0
16 21 2 0 0 0 0
16 22 1 0 0 0 0
17 20 2 0 0 0 0
18 23 1 0 0 0 0
18 43 1 0 0 0 0
19 27 2 0 0 0 0
19 28 1 0 0 0 0
20 24 1 0 0 0 0
20 44 1 0 0 0 0
21 25 1 0 0 0 0
21 45 1 0 0 0 0
22 26 2 0 0 0 0
22 46 1 0 0 0 0
23 24 2 0 0 0 0
23 47 1 0 0 0 0
24 48 1 0 0 0 0
25 29 2 0 0 0 0
25 49 1 0 0 0 0
26 29 1 0 0 0 0
26 50 1 0 0 0 0
27 31 1 0 0 0 0
27 51 1 0 0 0 0
28 32 2 0 0 0 0
28 52 1 0 0 0 0
29 30 1 0 0 0 0
30 34 1 0 0 0 0
30 53 1 0 0 0 0
30 54 1 0 0 0 0
31 33 2 0 0 0 0
31 55 1 0 0 0 0
32 33 1 0 0 0 0
32 56 1 0 0 0 0
34 57 1 0 0 0 0
34 58 1 0 0 0 0
34 59 1 0 0 0 0
35 60 1 0 0 0 0
35 61 1 0 0 0 0
35 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-8-(4-ethylphenyl)-2-methyl-4-(4-methylsulfanylphenyl)-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione
4.2 InChl
InChI=1S/C29H27N3O2S/c1-4-18-9-11-19(12-10-18)23-17-31-28(34)32(20-13-15-21(35-3)16-14-20)27(33)29(31,2)26-25(23)22-7-5-6-8-24(22)30-26/h5-16,23,30H,4,17H2,1-3H3/t23?,29-/m0/s1
4.3 InChlKey
OLLCXFHIWPVWNO-IZCXSWDTSA-N
4.4 Canonical SMILES
CCC1=CC=C(C=C1)C2CN3C(=O)N(C(=O)[C@@]3(C4=C2C5=CC=CC=C5N4)C)C6=CC=C(C=C6)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
