3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
73 77 0 1 0 0 0 0 0999 V2000
-2.0492 -6.6578 0.5549 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.3236 -3.1940 0.9688 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2473 -0.0225 0.0401 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5441 0.7049 0.5611 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3138 -1.4239 -0.2139 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0507 -2.2221 0.2464 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7911 0.9077 2.0743 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5798 1.7196 -1.2663 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0823 0.0962 1.3346 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4062 -1.9056 2.0800 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6293 -3.9719 0.8491 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2864 -0.8670 0.6677 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1018 -0.5730 0.0991 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6701 -2.3276 0.4199 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1232 -1.6180 0.5498 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6016 -3.0455 0.3421 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0005 -2.6809 1.0781 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9295 0.8175 0.8644 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2115 1.7640 -0.2221 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2074 -0.5370 0.2978 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8941 1.6402 0.0914 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7256 3.0268 0.3656 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2067 -1.8637 0.8759 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3961 -0.4273 -0.5851 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3688 -5.1060 0.7171 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2234 -1.4017 -0.1025 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0723 4.0923 -0.4652 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8623 3.1476 1.7485 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6982 2.5725 0.7473 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9966 1.4806 -1.2905 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1078 0.7707 -0.6508 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8010 -1.5219 -1.3491 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5555 5.2787 0.0868 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3456 4.3341 2.3005 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6044 3.3453 0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9031 2.2533 -2.0164 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2245 0.8739 -1.4804 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9177 -1.4184 -2.1788 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1701 -0.4484 0.2731 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2324 -1.9209 -1.3972 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6922 5.3995 1.4696 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7070 3.1857 -1.3604 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6293 -0.2204 -2.2443 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1255 -0.0145 -0.6458 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1880 -1.4870 -2.3160 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1345 -0.5337 -1.9403 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2311 -0.6982 1.7517 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0686 -0.5762 -0.9997 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7569 -2.5140 -0.6596 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3302 -1.4853 1.6217 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4861 -3.2248 -0.7381 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0443 -2.2679 2.0934 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0942 -3.7698 1.1676 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9745 4.0128 -1.5447 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5884 2.3384 2.4203 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6343 2.7111 1.8232 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3925 0.7652 -1.8413 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8026 1.6336 -0.0647 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2729 -2.4709 -1.3087 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8260 6.1082 -0.5601 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4495 4.4295 3.3774 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2313 4.0703 0.5320 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9850 2.1279 -3.0922 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7781 1.8068 -1.5322 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2349 -2.2713 -2.7718 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1737 -0.0310 1.2766 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5135 -2.6720 -1.7135 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0679 6.3234 1.8995 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4138 3.7861 -1.9256 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4989 -0.1401 -2.8899 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8610 0.7296 -0.3541 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1964 -1.8923 -3.3235 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8779 -0.1953 -2.6560 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 2 0 0 0 0
2 14 1 0 0 0 0
2 16 1 0 0 0 0
3 12 1 0 0 0 0
3 18 1 0 0 0 0
4 13 1 0 0 0 0
4 19 1 0 0 0 0
5 15 1 0 0 0 0
5 20 1 0 0 0 0
6 17 1 0 0 0 0
6 23 1 0 0 0 0
7 18 2 0 0 0 0
8 19 2 0 0 0 0
9 20 2 0 0 0 0
10 23 2 0 0 0 0
11 16 1 0 0 0 0
11 25 2 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 47 1 0 0 0 0
13 15 1 0 0 0 0
13 48 1 0 0 0 0
14 17 1 0 0 0 0
14 49 1 0 0 0 0
15 16 1 0 0 0 0
15 50 1 0 0 0 0
16 51 1 0 0 0 0
17 52 1 0 0 0 0
17 53 1 0 0 0 0
18 21 1 0 0 0 0
19 22 1 0 0 0 0
20 24 1 0 0 0 0
21 29 2 0 0 0 0
21 30 1 0 0 0 0
22 27 2 0 0 0 0
22 28 1 0 0 0 0
23 26 1 0 0 0 0
24 31 2 0 0 0 0
24 32 1 0 0 0 0
26 39 2 0 0 0 0
26 40 1 0 0 0 0
27 33 1 0 0 0 0
27 54 1 0 0 0 0
28 34 2 0 0 0 0
28 55 1 0 0 0 0
29 35 1 0 0 0 0
29 56 1 0 0 0 0
30 36 2 0 0 0 0
30 57 1 0 0 0 0
31 37 1 0 0 0 0
31 58 1 0 0 0 0
32 38 2 0 0 0 0
32 59 1 0 0 0 0
33 41 2 0 0 0 0
33 60 1 0 0 0 0
34 41 1 0 0 0 0
34 61 1 0 0 0 0
35 42 2 0 0 0 0
35 62 1 0 0 0 0
36 42 1 0 0 0 0
36 63 1 0 0 0 0
37 43 2 0 0 0 0
37 64 1 0 0 0 0
38 43 1 0 0 0 0
38 65 1 0 0 0 0
39 44 1 0 0 0 0
39 66 1 0 0 0 0
40 45 2 0 0 0 0
40 67 1 0 0 0 0
41 68 1 0 0 0 0
42 69 1 0 0 0 0
43 70 1 0 0 0 0
44 46 2 0 0 0 0
44 71 1 0 0 0 0
45 46 1 0 0 0 0
45 72 1 0 0 0 0
46 73 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-isothiocyanatooxan-2-yl]methyl benzoate
4.2 InChl
InChI=1S/C35H27NO9S/c37-32(23-13-5-1-6-14-23)41-21-27-28(43-33(38)24-15-7-2-8-16-24)29(44-34(39)25-17-9-3-10-18-25)30(31(42-27)36-22-46)45-35(40)26-19-11-4-12-20-26/h1-20,27-31H,21H2/t27-,28-,29+,30-,31-/m1/s1
4.3 InChlKey
RITGYQZMPNVVEG-PXPWAULYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C(=O)OCC2C(C(C(C(O2)N=C=S)OC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5
4.5 lsomeric SMILES
C1=CC=C(C=C1)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)N=C=S)OC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5
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
