3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 59 0 0 0 0 0 0 0999 V2000
-5.8792 2.7235 -0.6828 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.2856 -2.2024 -0.3069 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6640 -0.7342 -0.1232 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6879 1.7037 0.7914 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2179 1.0769 0.1888 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0080 -0.2820 0.1632 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5811 1.7298 0.3732 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6031 -0.7936 0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1079 2.0573 0.0895 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1256 -1.2080 0.2578 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1560 -1.0338 1.1841 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0555 -1.0274 -1.2226 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2869 1.9766 -0.9577 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6985 2.5233 -1.1599 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4739 2.5128 1.2457 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5564 -1.6560 1.5067 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7668 -1.6483 -0.9002 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0102 -1.7417 -0.1936 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4628 -1.5079 1.0680 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2510 -1.5013 -1.3388 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3448 3.4444 -1.2534 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5692 3.4340 1.1521 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6280 -2.5442 1.5975 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8384 -2.5365 -0.8093 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9786 3.8997 -0.0974 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2690 -2.9844 0.4396 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0128 -1.8209 -1.4738 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4865 -1.7243 -1.1289 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0309 -0.6006 0.2402 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1561 0.4655 1.3117 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2165 1.1145 1.0212 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4694 2.6794 0.9144 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2563 -0.8560 2.1743 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6369 -0.8502 -2.1242 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4539 1.0523 -1.5149 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7162 2.6606 -1.5924 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1804 2.1764 -2.0707 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7824 2.1597 2.2267 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0687 -1.3218 2.4193 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4427 -1.3113 -1.8819 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0499 -1.6922 1.9635 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6290 -1.6969 -2.3379 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6642 3.8063 -2.2263 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0630 3.7885 2.0521 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9637 -2.8928 2.5698 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3374 -2.8797 -1.7108 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7912 4.6166 -0.1701 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1035 -3.6759 0.5103 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6960 -0.8331 -1.8330 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8584 -2.5702 -2.2577 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8396 -2.6879 -0.7435 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0625 -1.4577 -2.0219 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6066 -0.3051 -0.6447 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4117 -1.5551 0.6196 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5404 0.2134 2.1807 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1981 0.5834 1.6227 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7799 2.3634 1.5000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
2 18 1 0 0 0 0
2 27 1 0 0 0 0
3 28 1 0 0 0 0
3 29 1 0 0 0 0
4 30 1 0 0 0 0
4 57 1 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
7 13 1 0 0 0 0
7 31 1 0 0 0 0
7 32 1 0 0 0 0
8 11 2 0 0 0 0
8 12 1 0 0 0 0
9 14 2 0 0 0 0
9 15 1 0 0 0 0
10 16 2 0 0 0 0
10 17 1 0 0 0 0
11 19 1 0 0 0 0
11 33 1 0 0 0 0
12 20 2 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 21 1 0 0 0 0
14 37 1 0 0 0 0
15 22 2 0 0 0 0
15 38 1 0 0 0 0
16 23 1 0 0 0 0
16 39 1 0 0 0 0
17 24 2 0 0 0 0
17 40 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 41 1 0 0 0 0
20 42 1 0 0 0 0
21 25 2 0 0 0 0
21 43 1 0 0 0 0
22 25 1 0 0 0 0
22 44 1 0 0 0 0
23 26 2 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 47 1 0 0 0 0
26 48 1 0 0 0 0
27 28 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
29 30 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethoxy]ethanol
4.2 InChl
InChI=1S/C26H27ClO3/c27-16-15-25(21-7-3-1-4-8-21)26(22-9-5-2-6-10-22)23-11-13-24(14-12-23)30-20-19-29-18-17-28/h1-14,28H,15-20H2/b26-25-
4.3 InChlKey
NKZTZAQIKKGTDB-QPLCGJKRSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C(=C(C2=CC=CC=C2)C3=CC=C(C=C3)OCCOCCO)CCCl
4.5 lsomeric SMILES
C1=CC=C(C=C1)/C(=C(/C2=CC=CC=C2)\C3=CC=C(C=C3)OCCOCCO)/CCCl
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
