3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 64 0 1 0 0 0 0 0999 V2000
-0.0445 -4.5145 -1.3373 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.4657 0.0791 0.1721 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1245 1.4091 -0.6583 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8901 3.8812 0.2509 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8857 1.9129 -1.6854 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6970 3.4767 0.7653 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0370 -0.5316 0.9193 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9779 -0.3338 1.1848 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6424 2.7951 -0.2930 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7079 1.6116 -0.5582 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7338 2.4274 0.7118 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5089 0.3359 -0.8608 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9725 2.5251 -1.0466 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4283 1.1255 0.3077 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1974 3.5765 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2956 3.8590 -1.1655 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6131 -0.8825 -0.9711 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4452 0.6793 1.3535 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8122 -1.2594 0.1071 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5890 -1.6258 -2.1512 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8713 0.3182 -0.1333 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9874 -2.3795 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7642 -2.7459 -2.2532 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1452 -2.7511 1.1828 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9633 -3.1228 -1.1751 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9195 -0.8073 0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2239 -2.1047 1.1837 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7471 -0.9148 1.1848 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3681 -0.7756 1.5817 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3414 -2.8388 0.7861 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6296 -0.1806 1.5823 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6030 -2.2438 0.7867 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0800 3.1655 -1.2275 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0420 1.4844 0.3025 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2965 2.3332 1.7134 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0509 0.4563 -1.8090 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7770 2.3252 -1.7461 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9547 1.2402 -0.6496 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7380 3.4427 0.9718 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1627 4.0667 0.0227 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6539 4.5413 -1.9265 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2304 3.9127 -0.9782 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9569 0.4856 2.3144 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2332 1.4257 1.4919 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4792 3.5803 1.0792 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4651 2.0385 -2.4563 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0996 3.5602 -0.1159 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8429 -0.6915 1.0334 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2066 -1.3446 -2.9999 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4001 0.6571 0.7649 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6011 -0.0243 -0.8749 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7567 -3.3145 -3.1797 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6611 -2.4593 2.1095 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0550 -3.8394 1.2886 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6767 -0.7991 1.6010 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4142 -1.1157 -0.7015 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4779 -1.6509 0.6428 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5087 -0.1919 1.8997 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2539 -3.8812 0.4960 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7361 0.8549 1.8940 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4506 -2.8591 0.4998 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 12 1 0 0 0 0
2 14 1 0 0 0 0
3 13 1 0 0 0 0
3 21 1 0 0 0 0
4 9 1 0 0 0 0
4 45 1 0 0 0 0
5 10 1 0 0 0 0
5 46 1 0 0 0 0
6 11 1 0 0 0 0
6 47 1 0 0 0 0
7 18 1 0 0 0 0
7 55 1 0 0 0 0
8 26 1 0 0 0 0
8 28 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 33 1 0 0 0 0
10 12 1 0 0 0 0
10 34 1 0 0 0 0
11 14 1 0 0 0 0
11 35 1 0 0 0 0
12 17 1 0 0 0 0
12 36 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
13 37 1 0 0 0 0
14 18 1 0 0 0 0
14 38 1 0 0 0 0
15 16 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 22 1 0 0 0 0
19 48 1 0 0 0 0
20 23 2 0 0 0 0
20 49 1 0 0 0 0
21 26 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 24 1 0 0 0 0
22 25 2 0 0 0 0
23 25 1 0 0 0 0
23 52 1 0 0 0 0
24 27 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
26 56 1 0 0 0 0
26 57 1 0 0 0 0
27 29 2 0 0 0 0
27 30 1 0 0 0 0
28 31 2 0 0 0 0
28 32 1 0 0 0 0
29 31 1 0 0 0 0
29 58 1 0 0 0 0
30 32 2 0 0 0 0
30 59 1 0 0 0 0
31 60 1 0 0 0 0
32 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C24H29ClO7/c25-19-8-3-15(24-23(29)22(28)21(27)20(13-26)32-24)12-16(19)11-14-1-4-17(5-2-14)30-9-10-31-18-6-7-18/h1-5,8,12,18,20-24,26-29H,6-7,9-11,13H2/t20-,21-,22+,23-,24+/m1/s1
4.3 InChlKey
BTCRKOKVYTVOLU-SJSRKZJXSA-N
4.4 Canonical SMILES
C1CC1OCCOC2=CC=C(C=C2)CC3=C(C=CC(=C3)C4C(C(C(C(O4)CO)O)O)O)Cl
4.5 lsomeric SMILES
C1CC1OCCOC2=CC=C(C=C2)CC3=C(C=CC(=C3)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)Cl
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
