3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
78 81 0 1 0 0 0 0 0999 V2000
-2.5950 -4.7208 -1.7569 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.0148 -1.4210 -0.5904 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4246 2.6382 -0.2459 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7975 1.0694 -2.1237 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0841 1.5485 -0.0323 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5985 -1.4644 1.6841 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0268 3.6192 -2.2992 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9495 1.2829 -0.6274 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3093 2.7864 1.7577 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1176 0.3876 1.3462 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5958 3.0136 1.6983 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4595 -2.5818 2.4749 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8368 1.4332 -0.8937 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6222 0.5228 -1.0948 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8943 0.7639 -0.0162 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0576 -0.8903 -1.5125 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2111 -0.6434 -0.5255 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8866 -1.8519 -1.5642 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1821 -1.3731 0.3972 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1199 -2.0799 -0.4214 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5759 -2.5089 -2.7550 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9574 -2.9645 -0.4693 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0446 3.6521 -1.0762 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4705 1.4065 -1.7465 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1587 2.5296 0.9152 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5014 -3.3935 -2.8029 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2681 -3.6213 -1.6599 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7547 -3.1803 0.7764 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6413 4.8445 -0.2628 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2156 1.9631 -2.9216 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4555 3.2682 0.7786 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3479 -2.0979 2.6402 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9206 -2.2265 0.9292 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0849 1.5793 0.5684 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.3450 1.6942 -0.2537 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1927 2.7746 1.4924 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3391 2.2231 0.7609 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7019 -0.9222 1.3729 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2139 -2.6522 0.6259 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6084 -2.1198 3.9435 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0695 -0.4697 1.2101 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7763 -0.0438 1.5133 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2883 -1.7739 0.7663 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2972 1.6741 -1.8621 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1043 0.4839 -0.1282 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4955 0.6896 1.0052 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5212 -0.8506 -2.5080 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6690 -0.5977 -1.5225 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1393 -0.8425 0.4537 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3542 -2.3871 0.0166 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3708 -1.5824 0.5119 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1633 -2.3413 -3.6537 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7309 -3.8971 -3.7385 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1021 -3.0651 1.6544 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0960 -4.2193 0.8633 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7933 4.5862 0.3765 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3390 5.6548 -0.9323 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4877 5.1862 0.3383 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2604 1.2167 -3.7187 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2374 2.2094 -2.6186 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7265 2.8746 -3.2735 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2912 2.5788 0.9224 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5112 4.0478 1.5436 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5101 3.7407 -0.2053 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1891 1.6302 -0.0620 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6793 0.7533 -0.6994 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2056 2.4352 -1.0495 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7154 2.6213 2.4645 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7784 3.6744 1.0257 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8149 1.4067 1.3147 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1216 2.8340 0.3020 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7020 -0.5781 1.6221 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4082 -3.6682 0.2969 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6700 -2.6677 3.8271 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2171 -2.6260 4.6981 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4182 -1.0968 4.2778 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5918 0.9662 1.8692 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2941 -2.1119 0.5318 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
2 16 1 0 0 0 0
2 17 1 0 0 0 0
3 13 1 0 0 0 0
3 23 1 0 0 0 0
4 14 1 0 0 0 0
4 24 1 0 0 0 0
5 15 1 0 0 0 0
5 25 1 0 0 0 0
6 19 1 0 0 0 0
6 32 1 0 0 0 0
7 23 2 0 0 0 0
8 24 2 0 0 0 0
9 25 2 0 0 0 0
10 34 1 0 0 0 0
10 41 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 32 2 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 44 1 0 0 0 0
14 16 1 0 0 0 0
14 45 1 0 0 0 0
15 17 1 0 0 0 0
15 46 1 0 0 0 0
16 18 1 0 0 0 0
16 47 1 0 0 0 0
17 19 1 0 0 0 0
17 48 1 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 22 1 0 0 0 0
20 51 1 0 0 0 0
21 26 2 0 0 0 0
21 52 1 0 0 0 0
22 27 2 0 0 0 0
22 28 1 0 0 0 0
23 29 1 0 0 0 0
24 30 1 0 0 0 0
25 31 1 0 0 0 0
26 27 1 0 0 0 0
26 53 1 0 0 0 0
28 33 1 0 0 0 0
28 54 1 0 0 0 0
28 55 1 0 0 0 0
29 56 1 0 0 0 0
29 57 1 0 0 0 0
29 58 1 0 0 0 0
30 59 1 0 0 0 0
30 60 1 0 0 0 0
30 61 1 0 0 0 0
31 62 1 0 0 0 0
31 63 1 0 0 0 0
31 64 1 0 0 0 0
32 40 1 0 0 0 0
33 38 2 0 0 0 0
33 39 1 0 0 0 0
34 35 1 0 0 0 0
34 36 1 0 0 0 0
34 65 1 0 0 0 0
35 37 1 0 0 0 0
35 66 1 0 0 0 0
35 67 1 0 0 0 0
36 68 1 0 0 0 0
36 69 1 0 0 0 0
37 70 1 0 0 0 0
37 71 1 0 0 0 0
38 42 1 0 0 0 0
38 72 1 0 0 0 0
39 43 2 0 0 0 0
39 73 1 0 0 0 0
40 74 1 0 0 0 0
40 75 1 0 0 0 0
40 76 1 0 0 0 0
41 42 2 0 0 0 0
41 43 1 0 0 0 0
42 77 1 0 0 0 0
43 78 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]oxan-2-yl]methyl acetate
4.2 InChl
InChI=1S/C31H35ClO11/c1-17(33)38-16-27-29(39-18(2)34)31(41-20(4)36)30(40-19(3)35)28(43-27)22-7-10-26(32)23(14-22)13-21-5-8-24(9-6-21)42-25-11-12-37-15-25/h5-10,14,25,27-31H,11-13,15-16H2,1-4H3/t25-,27+,28-,29+,30-,31-/m0/s1
4.3 InChlKey
IVTYEGRDCQLUJE-KTUPMIEBSA-N
4.4 Canonical SMILES
CC(=O)OCC1C(C(C(C(O1)C2=CC(=C(C=C2)Cl)CC3=CC=C(C=C3)OC4CCOC4)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)C2=CC(=C(C=C2)Cl)CC3=CC=C(C=C3)O[C@H]4CCOC4)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
