3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 55 0 1 0 0 0 0 0999 V2000
-4.8482 -4.7558 -0.3643 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.4323 -0.2200 0.8101 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9674 -0.1461 -0.1249 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7709 -1.7763 1.0920 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5624 -2.4834 1.6107 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1275 -3.9534 -0.5875 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1436 2.9169 -0.2605 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0640 2.0892 0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4645 2.0781 -0.2239 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1815 4.1090 0.7594 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1661 3.6310 -1.6646 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1794 1.4161 1.2388 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0784 1.9880 -0.9295 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6344 1.0051 -1.0990 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4718 2.4036 0.6844 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3091 0.6419 1.5031 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2082 1.2139 -0.6654 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8117 0.2580 -1.0659 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6492 1.6564 0.7174 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3235 0.5408 0.5509 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8190 0.5836 -0.1577 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0721 -0.8212 -0.3109 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8731 -1.5217 -0.4927 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7745 -2.1036 0.1207 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9544 -2.3013 0.2498 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4679 -2.7811 -1.0539 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2606 -3.6677 -0.3590 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7438 4.6962 0.6941 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2643 3.7732 1.7996 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0102 4.7985 0.5572 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0907 4.2073 -1.7980 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6698 4.3335 -1.7688 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1117 2.9203 -2.4975 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4007 1.4761 1.9943 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0415 2.4955 -1.8871 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8624 0.7360 -1.8146 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3946 3.2228 1.3895 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3933 0.1186 2.4516 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9866 1.1839 -1.4220 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9144 -0.5517 -1.7822 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4307 1.9132 1.4275 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3478 -1.0842 -1.0928 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8030 -0.1074 -0.7098 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0285 -1.5957 -1.5750 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8938 -1.9357 -0.2211 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0765 -2.7879 0.6144 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8767 -1.7080 0.2663 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7464 -3.0687 -1.8248 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2282 -2.1280 -1.4951 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6056 -3.5675 -1.3924 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0381 -4.1776 0.2181 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4021 -1.1618 0.6801 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2877 -2.9429 2.0671 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5578 -4.3631 -1.3573 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
2 20 1 0 0 0 0
2 22 1 0 0 0 0
3 21 1 0 0 0 0
3 23 1 0 0 0 0
4 24 1 0 0 0 0
4 52 1 0 0 0 0
5 25 1 0 0 0 0
5 53 1 0 0 0 0
6 26 1 0 0 0 0
6 54 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
8 12 2 0 0 0 0
8 13 1 0 0 0 0
9 14 2 0 0 0 0
9 15 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 16 1 0 0 0 0
12 34 1 0 0 0 0
13 17 2 0 0 0 0
13 35 1 0 0 0 0
14 18 1 0 0 0 0
14 36 1 0 0 0 0
15 19 2 0 0 0 0
15 37 1 0 0 0 0
16 20 2 0 0 0 0
16 38 1 0 0 0 0
17 20 1 0 0 0 0
17 39 1 0 0 0 0
18 21 2 0 0 0 0
18 40 1 0 0 0 0
19 21 1 0 0 0 0
19 41 1 0 0 0 0
22 24 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
23 25 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
24 26 1 0 0 0 0
24 46 1 0 0 0 0
25 27 1 0 0 0 0
25 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-3-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propane-1,2-diol
4.2 InChl
InChI=1S/C21H27ClO5/c1-21(2,15-3-7-19(8-4-15)26-13-17(24)11-22)16-5-9-20(10-6-16)27-14-18(25)12-23/h3-10,17-18,23-25H,11-14H2,1-2H3/t17-,18-/m1/s1
4.3 InChlKey
HDTYUHNZRYZEEB-QZTJIDSGSA-N
4.4 Canonical SMILES
CC(C)(C1=CC=C(C=C1)OCC(CO)O)C2=CC=C(C=C2)OCC(CCl)O
4.5 lsomeric SMILES
CC(C)(C1=CC=C(C=C1)OC[C@@H](CO)O)C2=CC=C(C=C2)OC[C@@H](CCl)O
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
