3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
75 80 0 1 0 0 0 0 0999 V2000
0.0000 1.0723 0.0001 S 0 0 0 0 0 0 0 0 0 0 0 0
-11.5636 2.8265 0.8108 F 0 0 0 0 0 0 0 0 0 0 0 0
11.5636 2.8265 -0.8109 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.2390 -0.9895 -1.1642 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2390 -0.9895 1.1642 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9078 1.3363 1.1513 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9078 1.3363 -1.1513 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6847 -0.6303 -2.6106 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6847 -0.6303 2.6106 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8559 -3.8003 -1.9664 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8559 -3.8003 1.9665 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2742 0.2262 -0.2845 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2742 0.2261 0.2844 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4560 1.4250 -0.8616 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4560 1.4250 0.8616 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7519 1.7075 -0.7842 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7518 1.7075 0.7842 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8857 -0.3960 -0.2055 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8857 -0.3959 0.2055 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7254 0.6157 -0.0671 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7254 0.6157 0.0671 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3797 -0.1291 -0.0340 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3797 -0.1292 0.0339 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6314 -1.3577 -1.3828 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6314 -1.3576 1.3828 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2469 -2.0039 -1.2274 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2469 -2.0040 1.2275 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8890 -2.9270 -2.3863 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8890 -2.9270 2.3864 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4452 -0.2913 0.1773 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4452 -0.2912 -0.1773 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3717 0.6664 -0.1507 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3718 0.6665 0.1507 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7714 0.5978 0.1225 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7713 0.5977 -0.1225 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4981 1.7688 0.3374 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4981 1.7688 -0.3374 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4121 -0.6403 0.1746 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4121 -0.6402 -0.1746 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8656 1.7021 0.6042 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8656 1.7020 -0.6042 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7796 -0.7070 0.4417 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7796 -0.7070 -0.4416 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.5064 0.4641 0.6563 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5064 0.4640 -0.6562 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9465 -0.9819 0.7238 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9465 -0.9820 -0.7237 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7539 1.3295 -0.8993 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7535 1.3336 0.8952 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3104 -0.7216 0.8864 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3103 -0.7216 -0.8865 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4141 -2.1247 -1.4159 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4114 -2.1259 1.4234 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2101 -2.5779 -0.2916 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2102 -2.5780 0.2916 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5305 -2.3664 -3.2557 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7456 -3.5440 -2.6750 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5330 -2.3655 3.2562 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7461 -3.5436 2.6746 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8669 0.7010 1.8863 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8670 0.7010 -1.8863 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6707 -1.2749 -3.3379 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8931 -0.0692 2.6672 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5006 -1.2484 0.6773 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5006 -1.2483 -0.6773 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6471 -4.3806 -2.7182 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6470 -4.3804 2.7183 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0193 2.7445 0.3052 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0193 2.7445 -0.3052 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8776 -1.5710 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8777 -1.5709 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2795 -1.6705 0.4798 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2794 -1.6706 -0.4798 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5712 0.4124 0.8635 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5712 0.4123 -0.8635 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 23 1 0 0 0 0
2 40 1 0 0 0 0
3 41 1 0 0 0 0
4 22 1 0 0 0 0
4 26 1 0 0 0 0
5 23 1 0 0 0 0
5 27 1 0 0 0 0
6 20 1 0 0 0 0
6 60 1 0 0 0 0
7 21 1 0 0 0 0
7 61 1 0 0 0 0
8 24 1 0 0 0 0
8 62 1 0 0 0 0
9 25 1 0 0 0 0
9 63 1 0 0 0 0
10 28 1 0 0 0 0
10 66 1 0 0 0 0
11 29 1 0 0 0 0
11 67 1 0 0 0 0
12 14 1 0 0 0 0
12 18 1 0 0 0 0
12 30 1 0 0 0 0
13 15 1 0 0 0 0
13 19 1 0 0 0 0
13 31 1 0 0 0 0
14 16 2 0 0 0 0
15 17 2 0 0 0 0
16 32 1 0 0 0 0
17 33 1 0 0 0 0
18 20 1 0 0 0 0
18 24 1 0 0 0 0
18 46 1 0 0 0 0
19 21 1 0 0 0 0
19 25 1 0 0 0 0
19 47 1 0 0 0 0
20 22 1 0 0 0 0
20 48 1 0 0 0 0
21 23 1 0 0 0 0
21 49 1 0 0 0 0
22 50 1 0 0 0 0
23 51 1 0 0 0 0
24 26 1 0 0 0 0
24 52 1 0 0 0 0
25 27 1 0 0 0 0
25 53 1 0 0 0 0
26 28 1 0 0 0 0
26 54 1 0 0 0 0
27 29 1 0 0 0 0
27 55 1 0 0 0 0
28 56 1 0 0 0 0
28 57 1 0 0 0 0
29 58 1 0 0 0 0
29 59 1 0 0 0 0
30 32 2 0 0 0 0
30 64 1 0 0 0 0
31 33 2 0 0 0 0
31 65 1 0 0 0 0
32 34 1 0 0 0 0
33 35 1 0 0 0 0
34 36 2 0 0 0 0
34 38 1 0 0 0 0
35 37 2 0 0 0 0
35 39 1 0 0 0 0
36 40 1 0 0 0 0
36 68 1 0 0 0 0
37 41 1 0 0 0 0
37 69 1 0 0 0 0
38 42 2 0 0 0 0
38 70 1 0 0 0 0
39 43 2 0 0 0 0
39 71 1 0 0 0 0
40 44 2 0 0 0 0
41 45 2 0 0 0 0
42 44 1 0 0 0 0
42 72 1 0 0 0 0
43 45 1 0 0 0 0
43 73 1 0 0 0 0
44 74 1 0 0 0 0
45 75 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-2-[(2S,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
4.2 InChl
InChI=1S/C28H30F2N6O8S/c29-15-5-1-3-13(7-15)17-9-35(33-31-17)21-23(39)19(11-37)43-27(25(21)41)45-28-26(42)22(24(40)20(12-38)44-28)36-10-18(32-34-36)14-4-2-6-16(30)8-14/h1-10,19-28,37-42H,11-12H2/t19-,20-,21+,22+,23+,24+,25-,26-,27+,28+/m1/s1
4.3 InChlKey
YGIDGBAHDZEYMT-MQFIMZJJSA-N
4.4 Canonical SMILES
C1=CC(=CC(=C1)F)C2=CN(N=N2)C3C(C(OC(C3O)SC4C(C(C(C(O4)CO)O)N5C=C(N=N5)C6=CC(=CC=C6)F)O)CO)O
4.5 lsomeric SMILES
C1=CC(=CC(=C1)F)C2=CN(N=N2)[C@H]3[C@H]([C@H](O[C@H]([C@@H]3O)S[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)N5C=C(N=N5)C6=CC(=CC=C6)F)O)CO)O
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
