3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 57 0 1 0 0 0 0 0999 V2000
-3.3283 -3.7542 -0.2846 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.5233 1.9321 -1.5859 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8986 -0.3617 -2.2629 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6772 1.5117 1.2896 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1680 -2.2588 -0.3683 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4742 1.0279 -0.9580 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9431 2.1029 1.2043 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5612 2.8131 -0.0160 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6961 0.6401 -0.9881 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3049 -0.0330 -0.9311 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4725 0.8029 0.3349 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1702 -1.2921 -0.0504 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8157 1.5470 0.2062 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7869 -1.9047 -0.1013 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7493 1.3490 1.3983 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1899 -1.4990 0.8082 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4646 -2.0635 0.7605 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4889 -2.8747 -1.0583 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4829 -1.6015 1.7523 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7625 -3.0334 -0.1965 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7858 -3.4390 -1.1059 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3056 -0.4215 1.2796 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5990 -0.6219 0.7973 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7704 0.8658 1.3264 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3573 0.4650 0.3619 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5287 1.9526 0.8911 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8220 1.7523 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5165 2.5676 -1.0471 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6942 3.8290 -1.8650 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3166 0.0641 -1.6863 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5742 0.7068 -0.5766 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6588 -0.1994 0.7386 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3710 -1.0060 0.9894 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6517 2.6185 0.0410 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2841 1.6852 2.3291 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0363 0.2968 1.4966 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0489 -0.7436 1.5529 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2469 1.7985 -2.5079 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7821 0.4694 -2.7525 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2323 -3.2005 -1.7807 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1069 1.4270 2.1570 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9966 -3.0561 0.1616 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9800 -1.3142 2.6875 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1379 -2.4216 2.0716 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0027 -4.1927 -1.8587 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3199 1.4999 -1.0468 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5081 1.9455 1.9799 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0425 -1.6125 0.7753 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7672 1.0397 1.7052 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3704 0.2696 0.0233 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1069 2.9532 0.9311 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1847 1.7762 -1.7310 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4718 2.2832 -0.5923 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0250 4.6571 -1.2295 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7437 4.1340 -2.3153 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4298 3.6797 -2.6605 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 9 1 0 0 0 0
2 38 1 0 0 0 0
3 10 1 0 0 0 0
3 39 1 0 0 0 0
4 11 1 0 0 0 0
4 41 1 0 0 0 0
5 12 1 0 0 0 0
5 42 1 0 0 0 0
6 13 1 0 0 0 0
6 46 1 0 0 0 0
7 15 1 0 0 0 0
7 47 1 0 0 0 0
8 27 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 30 1 0 0 0 0
10 12 1 0 0 0 0
10 31 1 0 0 0 0
11 13 1 0 0 0 0
11 32 1 0 0 0 0
12 14 1 0 0 0 0
12 33 1 0 0 0 0
13 15 1 0 0 0 0
13 34 1 0 0 0 0
14 16 2 0 0 0 0
14 18 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 17 1 0 0 0 0
16 37 1 0 0 0 0
17 19 1 0 0 0 0
17 20 2 0 0 0 0
18 21 2 0 0 0 0
18 40 1 0 0 0 0
19 22 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 21 1 0 0 0 0
21 45 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
23 48 1 0 0 0 0
24 26 2 0 0 0 0
24 49 1 0 0 0 0
25 27 2 0 0 0 0
25 50 1 0 0 0 0
26 27 1 0 0 0 0
26 51 1 0 0 0 0
28 29 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
29 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,4R,5R)-1-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]hexane-1,2,3,4,5,6-hexol
4.2 InChl
InChI=1S/C21H27ClO7/c1-2-29-15-6-3-12(4-7-15)9-14-10-13(5-8-16(14)22)18(25)20(27)21(28)19(26)17(24)11-23/h3-8,10,17-21,23-28H,2,9,11H2,1H3/t17-,18?,19-,20+,21+/m1/s1
4.3 InChlKey
QXLZASULNNCSEF-WNTWWTRPSA-N
4.4 Canonical SMILES
CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)C(C(C(C(C(CO)O)O)O)O)O)Cl
4.5 lsomeric SMILES
CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)C([C@@H]([C@H]([C@@H]([C@@H](CO)O)O)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
