3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
86 89 0 1 0 0 0 0 0999 V2000
2.6360 -2.6693 0.2106 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.4372 0.6642 -0.2625 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3847 -0.3952 0.5673 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7875 2.8507 -1.4415 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1195 3.2731 1.9114 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3522 1.9352 -2.5128 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5454 0.9828 -0.4379 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9961 4.5941 -0.4249 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3681 -3.5859 -1.1042 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6795 -2.5034 -2.4394 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8101 0.5217 -0.2880 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7396 -2.0572 2.7264 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8152 0.4100 3.3331 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0433 -0.9355 -3.0192 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0381 1.2722 -0.4900 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8967 -1.6287 0.4517 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9386 -1.8396 2.7451 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8660 -0.0565 -0.5063 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0984 0.0470 -1.0815 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3950 1.9575 0.3357 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5730 3.0541 -0.7240 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0616 2.1168 1.0794 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4065 3.1181 -1.7189 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8554 2.2528 0.1308 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0658 3.2876 -0.9910 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3381 -1.6818 0.3659 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9596 -0.3087 0.6403 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7951 -2.2269 -0.9896 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3227 -2.1808 -1.0975 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8660 -0.7978 -0.7197 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.3907 -0.7806 -0.6513 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2102 -1.8238 1.6417 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3036 -1.7437 1.4551 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8477 -2.7720 0.4601 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0809 -0.9078 -1.2494 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6750 -1.2252 -0.8757 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7647 -1.3805 -2.3151 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8186 0.7246 0.6254 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1406 -0.7489 3.5771 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1306 -0.7565 -2.2331 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9987 1.3537 0.8216 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8861 0.9193 -0.3122 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3976 -2.3058 -3.4110 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6005 0.8214 1.4764 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8015 -1.1320 4.8741 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4747 2.2873 1.8675 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2391 2.0643 1.0318 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6627 4.0218 -0.2149 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8839 1.2553 1.7322 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5786 3.9549 -2.4065 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0126 2.5594 0.7288 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2456 3.1956 -1.7135 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6899 -2.3756 1.1421 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7173 -0.0388 1.6757 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3292 -1.6787 -1.8173 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7592 -2.9512 -0.4501 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5589 -0.0457 -1.4583 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3827 -1.3476 -0.3779 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7541 -1.4742 0.1144 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8366 -1.0405 -1.6161 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8781 3.5789 -2.0794 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8551 3.1491 2.5350 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6218 2.0387 -3.1462 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2476 1.0923 -0.9894 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0944 5.2340 -1.1504 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7662 -4.0910 -0.3749 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3266 -1.8075 -3.0196 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5026 -0.7360 1.0764 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7816 0.5096 -0.2474 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6360 -3.7801 0.8365 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3511 -2.7039 -0.5131 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1852 -2.7653 3.0841 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0976 -1.4617 -1.7764 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1789 -0.3675 -0.4217 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0749 -3.1656 -3.4264 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4643 -1.7971 -4.3778 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3787 -2.6878 -3.3023 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3171 -0.1658 1.8451 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7613 1.4516 2.3558 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7675 1.2605 0.9201 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7790 3.2379 1.4180 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7061 2.5039 2.6136 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3375 1.8634 2.3910 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0725 -1.6280 5.5206 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1772 -0.2349 5.3738 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6430 -1.8059 4.6886 H 0 0 0 0 0 0 0 0 0 0 0 0
1 34 1 0 0 0 0
1 36 1 0 0 0 0
2 20 1 0 0 0 0
2 27 1 0 0 0 0
3 27 1 0 0 0 0
3 30 1 0 0 0 0
4 21 1 0 0 0 0
4 61 1 0 0 0 0
5 22 1 0 0 0 0
5 62 1 0 0 0 0
6 23 1 0 0 0 0
6 63 1 0 0 0 0
7 24 1 0 0 0 0
7 64 1 0 0 0 0
8 25 1 0 0 0 0
8 65 1 0 0 0 0
9 28 1 0 0 0 0
9 66 1 0 0 0 0
10 29 1 0 0 0 0
10 67 1 0 0 0 0
11 31 1 0 0 0 0
11 69 1 0 0 0 0
12 32 2 0 0 0 0
13 39 2 0 0 0 0
14 40 2 0 0 0 0
15 42 2 0 0 0 0
16 26 1 0 0 0 0
16 32 1 0 0 0 0
16 58 1 0 0 0 0
17 33 1 0 0 0 0
17 39 1 0 0 0 0
17 72 1 0 0 0 0
18 19 1 0 0 0 0
18 35 1 0 0 0 0
18 38 1 0 0 0 0
19 40 1 0 0 0 0
19 42 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
20 47 1 0 0 0 0
21 23 1 0 0 0 0
21 48 1 0 0 0 0
22 24 1 0 0 0 0
22 49 1 0 0 0 0
23 25 1 0 0 0 0
23 50 1 0 0 0 0
24 25 1 0 0 0 0
24 51 1 0 0 0 0
25 52 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
26 53 1 0 0 0 0
27 54 1 0 0 0 0
28 29 1 0 0 0 0
28 55 1 0 0 0 0
29 30 1 0 0 0 0
29 56 1 0 0 0 0
30 31 1 0 0 0 0
30 57 1 0 0 0 0
31 59 1 0 0 0 0
31 60 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
33 68 1 0 0 0 0
34 70 1 0 0 0 0
34 71 1 0 0 0 0
35 36 1 0 0 0 0
35 37 2 0 0 0 0
36 73 1 0 0 0 0
36 74 1 0 0 0 0
37 40 1 0 0 0 0
37 43 1 0 0 0 0
38 41 2 0 0 0 0
38 44 1 0 0 0 0
39 45 1 0 0 0 0
41 42 1 0 0 0 0
41 46 1 0 0 0 0
43 75 1 0 0 0 0
43 76 1 0 0 0 0
43 77 1 0 0 0 0
44 78 1 0 0 0 0
44 79 1 0 0 0 0
44 80 1 0 0 0 0
45 84 1 0 0 0 0
45 85 1 0 0 0 0
45 86 1 0 0 0 0
46 81 1 0 0 0 0
46 82 1 0 0 0 0
46 83 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2-acetamido-N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyoxan-3-yl]-3-[(1,2,6-trimethyl-3,5-dioxopyrazolo[1,2-a]pyrazol-7-yl)methylsulfanyl]propanamide
4.2 InChl
InChI=1S/C27H40N4O14S/c1-8-10(3)30-13(9(2)26(43)31(30)25(8)42)7-46-6-12(28-11(4)33)24(41)29-15-17(35)16(34)14(5-32)44-27(15)45-23-21(39)19(37)18(36)20(38)22(23)40/h12,14-23,27,32,34-40H,5-7H2,1-4H3,(H,28,33)(H,29,41)/t12-,14+,15+,16+,17+,18?,19-,20+,21+,22+,23?,27+/m0/s1
4.3 InChlKey
DUKFQTJTBSIGQL-XZXYVQLTSA-N
4.4 Canonical SMILES
CC1=C(N2C(=C(C(=O)N2C1=O)C)CSC[C@@H](C(=O)N[C@@H]3[C@H]([C@@H]([C@H](O[C@@H]3OC4[C@@H]([C@H](C([C@H]([C@H]4O)O)O)O)O)CO)O)O)NC(=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
