3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 71 0 1 0 0 0 0 0999 V2000
-3.2990 -2.7771 -2.7084 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.1739 -5.5977 -2.0387 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.7223 -4.1575 -2.6182 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.2368 -2.6170 1.6814 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4680 1.2918 0.5439 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4933 -0.7456 0.0982 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2245 0.1681 0.3928 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5472 -2.4430 -0.2834 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2265 -3.0355 1.3172 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6960 -3.6695 2.9273 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6725 1.8223 -1.3842 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1266 1.1223 1.2852 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3611 0.2943 2.3908 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5950 -4.3463 0.5602 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1863 -0.0939 0.3428 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3454 -0.9011 0.9316 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1229 -0.4569 1.0426 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0033 -2.3857 1.0165 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3407 -1.9701 1.0465 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9866 -3.1079 1.8798 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0235 2.1379 -0.3989 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2981 0.3105 0.3892 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2803 0.4915 1.1883 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1825 -3.6426 -0.4433 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3374 3.5416 -0.0768 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4498 0.3615 -0.5465 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3585 1.1324 0.3939 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3408 -4.0332 -1.8922 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2711 -3.6893 2.0449 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4941 3.9341 1.2526 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5192 4.4682 -1.1036 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0267 1.5881 -0.8763 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9555 -0.8169 -1.0955 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5283 0.7976 -0.9496 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2014 2.0700 0.9909 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8328 5.2531 1.5550 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8579 5.7870 -0.8012 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1089 1.6361 -1.7550 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0378 -0.7688 -1.9740 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5410 1.4002 -1.6958 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2142 2.6723 0.2446 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0147 6.1794 0.5280 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6145 0.4578 -2.3039 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3840 2.3376 -1.0986 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1232 -0.3057 -0.7335 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5599 -0.5356 1.9466 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0362 -0.0962 2.0776 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9945 -2.8753 0.0352 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2357 -2.1765 1.6455 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3830 -3.2366 3.0347 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0610 -4.7597 2.1297 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2044 -3.5572 1.4912 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3470 3.2366 2.0730 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4036 4.1774 -2.1444 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6419 2.5154 -0.4598 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5334 -1.7875 -0.8510 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8909 0.0663 -1.4376 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0801 2.3441 2.0355 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0428 -5.2056 0.2244 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9524 5.5597 2.5900 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0003 6.5082 -1.6007 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5574 2.5912 -2.0126 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4330 -1.6863 -2.4000 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6744 1.1385 -2.7414 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8702 3.4027 0.7092 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2780 7.2064 0.7635 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4573 0.4951 -2.9878 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1727 2.8065 -1.6797 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 1 0 0 0 0
2 28 1 0 0 0 0
3 28 1 0 0 0 0
4 18 1 0 0 0 0
4 19 1 0 0 0 0
5 15 1 0 0 0 0
5 21 1 0 0 0 0
6 16 1 0 0 0 0
6 22 1 0 0 0 0
7 17 1 0 0 0 0
7 23 1 0 0 0 0
8 19 1 0 0 0 0
8 24 1 0 0 0 0
9 20 1 0 0 0 0
9 29 1 0 0 0 0
10 20 2 0 0 0 0
11 21 2 0 0 0 0
12 22 2 0 0 0 0
13 23 2 0 0 0 0
14 24 2 0 0 0 0
14 59 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 45 1 0 0 0 0
16 18 1 0 0 0 0
16 46 1 0 0 0 0
17 19 1 0 0 0 0
17 47 1 0 0 0 0
18 20 1 0 0 0 0
18 48 1 0 0 0 0
19 49 1 0 0 0 0
21 25 1 0 0 0 0
22 26 1 0 0 0 0
23 27 1 0 0 0 0
24 28 1 0 0 0 0
25 30 2 0 0 0 0
25 31 1 0 0 0 0
26 32 2 0 0 0 0
26 33 1 0 0 0 0
27 34 2 0 0 0 0
27 35 1 0 0 0 0
29 50 1 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
30 36 1 0 0 0 0
30 53 1 0 0 0 0
31 37 2 0 0 0 0
31 54 1 0 0 0 0
32 38 1 0 0 0 0
32 55 1 0 0 0 0
33 39 2 0 0 0 0
33 56 1 0 0 0 0
34 40 1 0 0 0 0
34 57 1 0 0 0 0
35 41 2 0 0 0 0
35 58 1 0 0 0 0
36 42 2 0 0 0 0
36 60 1 0 0 0 0
37 42 1 0 0 0 0
37 61 1 0 0 0 0
38 43 2 0 0 0 0
38 62 1 0 0 0 0
39 43 1 0 0 0 0
39 63 1 0 0 0 0
40 44 2 0 0 0 0
40 64 1 0 0 0 0
41 44 1 0 0 0 0
41 65 1 0 0 0 0
42 66 1 0 0 0 0
43 67 1 0 0 0 0
44 68 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (2S,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate
4.2 InChl
InChI=1S/C30H24Cl3NO10/c1-39-27(38)22-20(40-24(35)17-11-5-2-6-12-17)21(41-25(36)18-13-7-3-8-14-18)23(28(43-22)44-29(34)30(31,32)33)42-26(37)19-15-9-4-10-16-19/h2-16,20-23,28,34H,1H3/t20-,21-,22-,23+,28+/m0/s1
4.3 InChlKey
NEJKVTFPWPZGFX-WLGPCAMQSA-N
4.4 Canonical SMILES
COC(=O)C1C(C(C(C(O1)OC(=N)C(Cl)(Cl)Cl)OC(=O)C2=CC=CC=C2)OC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4
4.5 lsomeric SMILES
COC(=O)[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC(=N)C(Cl)(Cl)Cl)OC(=O)C2=CC=CC=C2)OC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4
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
