3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 60 0 1 0 0 0 0 0999 V2000
8.7319 0.5166 -1.0199 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.0389 2.8478 2.5990 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3953 -1.5978 -1.9805 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6969 -1.7005 0.2106 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7618 0.4022 -0.0035 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8597 1.0179 1.2539 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4132 2.4993 1.2574 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3753 0.5043 -0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2694 2.8177 0.3549 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8690 -0.9205 -0.0701 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0632 2.1300 0.4871 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0031 -1.9732 -0.3299 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4064 3.8043 -0.6217 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0102 2.4382 -0.3590 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2068 -1.1497 0.2200 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3371 4.1031 -1.4660 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1307 3.4154 -1.3337 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4846 -3.2820 -0.2991 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6882 -2.4585 0.2508 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2646 1.7124 -0.2191 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8270 -3.5247 -0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5970 -1.7484 -0.6365 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4175 0.5138 0.3922 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6726 -0.2111 0.5134 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0759 -1.4945 0.6915 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9484 -0.2283 0.0828 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6984 -1.4474 1.1265 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9224 -2.0946 1.2139 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3302 -2.1239 0.7639 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0947 0.3673 -0.4363 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4601 -1.5054 0.2364 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3418 -0.2582 -0.3643 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0481 -1.3716 -2.4091 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0450 0.3767 1.6135 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6498 0.9018 2.0090 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2844 3.1177 1.0096 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6063 0.6222 -0.8690 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1959 1.1545 -0.4307 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9710 1.3905 1.2760 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3398 4.3486 -0.7377 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8867 -0.3279 0.4264 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6498 3.7391 2.5822 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4440 4.8709 -2.2267 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6925 3.6588 -2.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8232 -4.1211 -0.4996 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7333 -2.6477 0.4776 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1234 2.2072 -0.6676 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2019 -4.5437 0.0154 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5594 0.0001 0.8155 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8067 -1.9147 1.5314 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9718 -3.0703 1.6919 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4336 -3.1002 1.2322 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0127 1.3452 -0.9095 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4218 -2.0071 0.3015 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3910 -2.1675 -2.0457 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0334 -1.3755 -3.5021 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7055 -0.3955 -2.0551 H 0 0 0 0 0 0 0 0 0 0 0 0
1 32 1 0 0 0 0
2 7 1 0 0 0 0
2 42 1 0 0 0 0
3 22 1 0 0 0 0
3 33 1 0 0 0 0
4 22 2 0 0 0 0
5 24 2 0 0 0 0
5 26 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 34 1 0 0 0 0
6 35 1 0 0 0 0
7 9 1 0 0 0 0
7 36 1 0 0 0 0
8 10 1 0 0 0 0
8 37 1 0 0 0 0
8 38 1 0 0 0 0
9 11 1 0 0 0 0
9 13 2 0 0 0 0
10 12 1 0 0 0 0
10 15 2 0 0 0 0
11 14 2 0 0 0 0
11 39 1 0 0 0 0
12 18 2 0 0 0 0
12 22 1 0 0 0 0
13 16 1 0 0 0 0
13 40 1 0 0 0 0
14 17 1 0 0 0 0
14 20 1 0 0 0 0
15 19 1 0 0 0 0
15 41 1 0 0 0 0
16 17 2 0 0 0 0
16 43 1 0 0 0 0
17 44 1 0 0 0 0
18 21 1 0 0 0 0
18 45 1 0 0 0 0
19 21 2 0 0 0 0
19 46 1 0 0 0 0
20 23 2 0 0 0 0
20 47 1 0 0 0 0
21 48 1 0 0 0 0
23 24 1 0 0 0 0
23 49 1 0 0 0 0
24 27 1 0 0 0 0
25 26 2 0 0 0 0
25 28 1 0 0 0 0
25 29 1 0 0 0 0
26 30 1 0 0 0 0
27 28 2 0 0 0 0
27 50 1 0 0 0 0
28 51 1 0 0 0 0
29 31 2 0 0 0 0
29 52 1 0 0 0 0
30 32 2 0 0 0 0
30 53 1 0 0 0 0
31 32 1 0 0 0 0
31 54 1 0 0 0 0
33 55 1 0 0 0 0
33 56 1 0 0 0 0
33 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 2-[(3R)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-hydroxypropyl]benzoate
4.2 InChl
InChI=1S/C28H24ClNO3/c1-33-28(32)25-8-3-2-6-20(25)12-16-27(31)22-7-4-5-19(17-22)9-14-24-15-11-21-10-13-23(29)18-26(21)30-24/h2-11,13-15,17-18,27,31H,12,16H2,1H3/b14-9+/t27-/m1/s1
4.3 InChlKey
KPCSDMZEMDMWKQ-WKMZLRSWSA-N
4.4 Canonical SMILES
COC(=O)C1=CC=CC=C1CCC(C2=CC=CC(=C2)C=CC3=NC4=C(C=CC(=C4)Cl)C=C3)O
4.5 lsomeric SMILES
COC(=O)C1=CC=CC=C1CC[C@H](C2=CC=CC(=C2)/C=C/C3=NC4=C(C=CC(=C4)Cl)C=C3)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
