3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
77 79 0 1 0 0 0 0 0999 V2000
-2.6248 -3.2269 -1.2798 S 0 0 0 0 0 0 0 0 0 0 0 0
0.2974 -0.0068 -0.0501 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4191 -2.9862 0.1149 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3295 -0.8270 -0.2934 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4410 1.5995 0.9745 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6412 2.5811 -0.9717 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8123 -3.1716 -1.7184 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3947 -0.2289 1.6673 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1242 2.7115 -0.9317 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2769 4.6732 -0.6285 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6757 -0.0906 0.0272 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1892 -1.2723 0.5710 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3160 -2.1876 -0.5050 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2230 -0.0297 -0.0363 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5851 -1.0720 0.9057 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7452 1.3939 0.2938 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7330 -0.6942 2.3867 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9016 1.7560 1.7706 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2418 0.7234 2.6790 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1946 -1.4142 -0.3165 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3149 0.8248 -0.9176 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6723 -1.1472 -0.5620 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7509 0.3234 -0.9605 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6419 -1.3674 0.1937 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0657 -1.6609 -0.2771 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0589 -0.6766 0.3434 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5844 0.7700 0.1946 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1316 0.9097 0.6634 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6951 -2.1752 -0.3541 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5780 2.3095 0.4166 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3062 -3.6271 -0.7018 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4147 -0.5695 0.4922 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1562 2.5322 0.2783 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5824 -5.0005 -0.1695 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6694 -0.7660 -0.3035 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0076 3.3262 1.2221 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1782 3.8089 -1.3655 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3058 3.9552 -2.8516 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9035 -0.2419 -1.0665 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0534 -2.0521 0.7995 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6769 1.4558 0.0448 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2124 2.1608 -0.3316 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1801 -1.4029 3.0155 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7879 -0.7706 2.6785 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9660 1.8386 2.0210 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4565 2.7405 1.9548 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1530 0.7761 2.5615 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4527 0.9722 3.7255 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0928 -2.1485 0.4876 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7381 -1.8126 -1.2309 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8713 0.7618 -1.9195 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3031 1.8678 -0.5875 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2567 -1.3146 0.3505 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0743 -1.8006 -1.3429 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1906 0.4504 -1.9550 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3770 0.8680 -0.2439 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5247 -0.6438 1.0079 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5289 -1.5917 1.2625 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0975 -1.5613 -1.3718 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1568 -0.9296 1.4090 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6393 1.0079 -0.8758 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0552 0.7059 1.7396 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0512 -2.8688 -1.1633 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1532 3.0576 0.9738 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4693 2.3505 0.7375 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0244 -4.9289 0.8274 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2909 -5.5095 -0.8293 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6561 -5.5796 -0.1400 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7269 -1.7990 -0.6554 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5368 -0.5652 0.3318 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6857 -0.0699 -1.1458 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5420 4.1002 0.6638 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7399 2.6728 1.7019 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3765 3.8127 1.9702 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3558 3.8703 -3.1425 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0611 4.9407 -3.1524 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2954 3.1914 -3.3512 H 0 0 0 0 0 0 0 0 0 0 0 0
1 29 2 0 0 0 0
2 24 1 0 0 0 0
2 28 1 0 0 0 0
3 25 1 0 0 0 0
3 31 1 0 0 0 0
4 26 1 0 0 0 0
4 32 1 0 0 0 0
5 27 1 0 0 0 0
5 33 1 0 0 0 0
6 30 1 0 0 0 0
6 37 1 0 0 0 0
7 31 2 0 0 0 0
8 32 2 0 0 0 0
9 33 2 0 0 0 0
10 37 2 0 0 0 0
11 14 1 0 0 0 0
11 20 1 0 0 0 0
11 21 1 0 0 0 0
12 15 1 0 0 0 0
12 29 1 0 0 0 0
12 57 1 0 0 0 0
13 24 1 0 0 0 0
13 29 1 0 0 0 0
13 63 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 39 1 0 0 0 0
15 17 1 0 0 0 0
15 40 1 0 0 0 0
16 18 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 19 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 19 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 22 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 23 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
22 23 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
24 25 1 0 0 0 0
24 58 1 0 0 0 0
25 26 1 0 0 0 0
25 59 1 0 0 0 0
26 27 1 0 0 0 0
26 60 1 0 0 0 0
27 28 1 0 0 0 0
27 61 1 0 0 0 0
28 30 1 0 0 0 0
28 62 1 0 0 0 0
30 64 1 0 0 0 0
30 65 1 0 0 0 0
31 34 1 0 0 0 0
32 35 1 0 0 0 0
33 36 1 0 0 0 0
34 66 1 0 0 0 0
34 67 1 0 0 0 0
34 68 1 0 0 0 0
35 69 1 0 0 0 0
35 70 1 0 0 0 0
35 71 1 0 0 0 0
36 72 1 0 0 0 0
36 73 1 0 0 0 0
36 74 1 0 0 0 0
37 38 1 0 0 0 0
38 75 1 0 0 0 0
38 76 1 0 0 0 0
38 77 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-triacetyloxy-6-[[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]carbamothioylamino]oxan-2-yl]methyl acetate
4.2 InChl
InChI=1S/C25H39N3O9S/c1-14(29)33-13-20-21(34-15(2)30)22(35-16(3)31)23(36-17(4)32)24(37-20)27-25(38)26-18-9-5-6-10-19(18)28-11-7-8-12-28/h18-24H,5-13H2,1-4H3,(H2,26,27,38)/t18-,19-,20+,21+,22-,23+,24+/m0/s1
4.3 InChlKey
QTWSSJFYKFDQAA-HOASPINLSA-N
4.4 Canonical SMILES
CC(=O)OCC1C(C(C(C(O1)NC(=S)NC2CCCCC2N3CCCC3)OC(=O)C)OC(=O)C)OC(=O)C
4.5 lsomeric SMILES
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)NC(=S)N[C@H]2CCCC[C@@H]2N3CCCC3)OC(=O)C)OC(=O)C)OC(=O)C
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
