3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 0 0 0 0 0 0999 V2000
-4.9066 4.4694 0.6761 S 0 0 0 0 0 0 0 0 0 0 0 0
2.8815 -0.8415 -0.4905 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7845 -0.1976 -0.7827 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3061 1.0698 0.2785 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3075 -2.0290 -1.1108 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2618 1.9386 -0.0973 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0535 2.5630 0.4279 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1824 -2.4042 0.2078 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8576 -1.4619 -1.5530 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1095 -2.0608 0.6121 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7539 -1.4673 -0.5094 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5007 -2.2087 -1.9128 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4432 -1.0155 -1.8318 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1045 -3.0149 1.0650 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0033 -0.9671 -2.9405 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5025 -2.3396 1.9361 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0731 -0.9633 -0.5741 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6924 -3.2818 2.3738 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5906 -2.9501 2.8047 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5021 0.3084 -0.2816 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7492 0.1923 -0.2534 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4082 1.2106 0.6304 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9491 0.6253 -0.4195 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5026 1.3173 0.1613 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9754 0.2065 -0.9100 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3035 2.2553 0.8603 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5348 2.2760 0.2047 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8707 1.2513 -0.6802 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0946 1.2048 1.3401 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3841 2.9219 0.3194 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4922 3.3929 0.4494 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0025 -3.1177 -1.5630 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2037 -2.3968 -2.9493 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2933 -1.2085 -2.4954 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9408 -0.1007 -2.1678 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1060 -3.2793 0.7438 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9537 -1.7947 -3.6556 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9651 -0.4668 -3.0924 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2237 -0.2407 -3.1888 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4986 -2.0871 2.2886 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8155 -1.6908 -0.8979 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3846 -3.7552 3.0654 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8881 -3.1672 3.8272 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2639 -0.5920 -1.5872 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0461 3.0554 1.5503 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8294 1.2525 -1.1923 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0213 2.0139 2.0744 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2837 1.3341 0.6181 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9517 0.2620 1.8783 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2395 2.2044 -0.1757 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4099 3.2872 0.7344 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9614 4.3307 0.6455 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1272 3.1614 1.3103 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1331 3.5642 -0.4222 H 0 0 0 0 0 0 0 0 0 0 0 0
1 30 2 0 0 0 0
2 13 1 0 0 0 0
2 21 1 0 0 0 0
3 23 2 0 0 0 0
4 24 2 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 12 1 0 0 0 0
6 23 1 0 0 0 0
6 30 1 0 0 0 0
6 50 1 0 0 0 0
7 24 1 0 0 0 0
7 30 1 0 0 0 0
7 51 1 0 0 0 0
8 10 1 0 0 0 0
8 14 2 0 0 0 0
9 11 2 0 0 0 0
9 15 1 0 0 0 0
10 11 1 0 0 0 0
10 16 2 0 0 0 0
11 17 1 0 0 0 0
12 13 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 18 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 19 1 0 0 0 0
16 40 1 0 0 0 0
17 20 2 0 0 0 0
17 41 1 0 0 0 0
18 19 2 0 0 0 0
18 42 1 0 0 0 0
19 43 1 0 0 0 0
20 23 1 0 0 0 0
20 24 1 0 0 0 0
21 22 2 0 0 0 0
21 25 1 0 0 0 0
22 26 1 0 0 0 0
22 29 1 0 0 0 0
25 28 2 0 0 0 0
25 44 1 0 0 0 0
26 27 2 0 0 0 0
26 45 1 0 0 0 0
27 28 1 0 0 0 0
27 31 1 0 0 0 0
28 46 1 0 0 0 0
29 47 1 0 0 0 0
29 48 1 0 0 0 0
29 49 1 0 0 0 0
31 52 1 0 0 0 0
31 53 1 0 0 0 0
31 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[[1-[2-(2,4-dimethylphenoxy)ethyl]-2-methylindol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
4.2 InChl
InChI=1S/C24H23N3O3S/c1-14-8-9-21(15(2)12-14)30-11-10-27-16(3)18(17-6-4-5-7-20(17)27)13-19-22(28)25-24(31)26-23(19)29/h4-9,12-13H,10-11H2,1-3H3,(H2,25,26,28,29,31)
4.3 InChlKey
GNBZGGYWSRGVBG-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C(C=C1)OCCN2C(=C(C3=CC=CC=C32)C=C4C(=O)NC(=S)NC4=O)C)C
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
