3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 66 0 0 0 0 0 0 0999 V2000
-7.0122 1.5825 -0.5142 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.5161 5.4910 0.6984 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.1797 -4.5091 2.0704 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.6560 -1.4940 1.8994 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9843 -0.6899 -2.6733 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0871 -2.0840 2.3178 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8462 -2.0142 -3.0358 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3415 -1.0793 -0.3914 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4013 -1.9642 -1.5400 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0938 -3.0354 1.7808 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0977 -3.2697 -0.0889 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9991 -2.0652 -0.0309 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5142 1.3034 -0.1879 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3821 0.2178 0.5911 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4281 1.1512 -1.5192 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1359 0.0193 -4.0240 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7728 -2.3595 0.8078 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0226 -2.5190 -0.3252 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9958 -1.6269 0.8726 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5773 -0.3060 -0.4532 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5978 -1.2086 -1.6197 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0251 -3.5659 1.1925 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3439 1.1498 -0.1694 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5746 -2.1573 -2.7249 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4936 -3.1584 3.1656 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3901 2.0669 -0.1771 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0438 1.5640 0.1043 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7064 -4.1341 1.1621 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1341 3.4114 0.0917 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7877 2.9085 0.3729 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8329 3.8322 0.3666 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9594 -2.6436 1.2317 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1947 -0.7117 -0.3332 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2197 -0.1653 -1.6104 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7353 2.5593 0.3724 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8202 2.6903 1.7535 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8689 3.6677 -0.4554 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0631 -0.7925 -2.8898 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0419 3.9477 2.3149 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0906 4.9252 0.1061 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1772 5.0653 1.4912 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2852 -0.7101 0.2800 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0209 -0.4191 -1.4491 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2525 -1.4463 -2.6766 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1921 -3.1815 -2.7563 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1466 -1.9661 -3.6369 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6930 -3.5645 3.7836 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7448 -2.1636 3.5431 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3662 -3.8154 3.2086 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1826 0.9063 0.1258 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5467 -4.6482 1.6389 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6280 -4.5020 0.1350 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9480 4.1334 0.0871 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7690 3.2232 0.5852 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8685 -2.6630 -0.8430 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7205 1.8460 2.4302 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8080 3.6020 -1.5383 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1094 4.0574 3.3934 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1959 5.7958 -0.5348 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3498 6.0444 1.9284 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0235 -0.3721 -4.9532 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3003 1.0190 -3.9616 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
2 31 1 0 0 0 0
3 22 1 0 0 0 0
3 28 1 0 0 0 0
4 19 2 0 0 0 0
5 21 2 0 0 0 0
6 32 2 0 0 0 0
7 38 2 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
9 18 1 0 0 0 0
9 21 1 0 0 0 0
9 24 1 0 0 0 0
10 17 1 0 0 0 0
10 22 1 0 0 0 0
10 25 1 0 0 0 0
11 18 1 0 0 0 0
11 22 2 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
12 55 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 35 1 0 0 0 0
14 33 2 0 0 0 0
15 34 2 0 0 0 0
16 38 1 0 0 0 0
16 61 1 0 0 0 0
16 62 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
20 23 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
23 26 2 0 0 0 0
23 27 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
26 29 1 0 0 0 0
27 30 2 0 0 0 0
27 50 1 0 0 0 0
28 32 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
29 31 2 0 0 0 0
29 53 1 0 0 0 0
30 31 1 0 0 0 0
30 54 1 0 0 0 0
33 34 1 0 0 0 0
34 38 1 0 0 0 0
35 36 2 0 0 0 0
35 37 1 0 0 0 0
36 39 1 0 0 0 0
36 56 1 0 0 0 0
37 40 2 0 0 0 0
37 57 1 0 0 0 0
39 41 2 0 0 0 0
39 58 1 0 0 0 0
40 41 1 0 0 0 0
40 59 1 0 0 0 0
41 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[[2-[1-[(2,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetyl]amino]-2-phenyltriazole-4-carboxamide
4.2 InChl
InChI=1S/C25H21Cl2N9O4S/c1-33-19-22(34(2)25(40)35(23(19)39)11-13-8-9-14(26)10-16(13)27)30-24(33)41-12-17(37)29-21-18(20(28)38)31-36(32-21)15-6-4-3-5-7-15/h3-10H,11-12H2,1-2H3,(H2,28,38)(H,29,32,37)
4.3 InChlKey
HKZXRPVJGBMSAH-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C2=C(N=C1SCC(=O)NC3=NN(N=C3C(=O)N)C4=CC=CC=C4)N(C(=O)N(C2=O)CC5=C(C=C(C=C5)Cl)Cl)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
