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
4.9405 4.5079 0.1256 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.6050 3.7714 -0.6667 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4169 1.5355 1.5066 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8987 0.1197 -0.6042 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0929 -0.8663 0.4417 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0911 -2.9231 -0.0117 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0378 -1.9078 0.4839 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5416 -2.0055 1.8940 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5802 -3.2088 0.9982 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4322 -1.7677 0.2354 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0329 -0.5257 0.2668 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3985 -0.4673 0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4162 -2.8635 -0.2422 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1193 -1.6406 -0.2316 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2372 0.6808 0.5461 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0627 0.8311 0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3966 1.4198 -0.3780 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1329 -4.0287 -0.5008 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5028 -1.6153 -0.4765 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2110 2.6387 -0.0402 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6576 2.5463 -0.5516 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5083 -4.0038 -0.7445 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1945 -2.7958 -0.7324 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1677 1.5836 -1.1160 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5919 1.3209 1.2479 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4774 1.4173 0.0875 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9367 1.4051 -0.3722 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8020 2.8256 -1.0919 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2262 2.5629 1.2721 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3313 3.3152 0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6224 0.0809 -0.1252 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6655 -1.0729 -0.4112 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0480 -0.8699 -0.9938 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6858 -1.4173 -0.2381 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8270 -2.0082 2.7083 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4807 -1.5184 2.1273 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5486 -3.5305 0.6325 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9129 -4.0259 1.2435 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1754 0.9521 1.5972 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3284 1.1418 -1.4275 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6185 -4.9879 -0.5158 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0789 -0.6940 -0.4766 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2008 2.8280 1.0393 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6631 2.4418 -1.6447 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1500 3.5066 -0.3448 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0123 0.4618 -0.1708 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0400 -4.9297 -0.9433 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2634 -2.7729 -0.9213 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7607 1.2164 -2.0552 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5183 0.7471 2.1687 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9816 1.5889 -1.4520 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5068 2.1798 0.1528 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8837 3.4118 -2.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6384 2.9446 2.2016 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1042 4.5603 -0.3942 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8019 2.3947 1.7504 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7433 -1.2878 0.6604 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1708 -1.9108 -0.9152 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6627 -1.7649 -0.8633 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9857 -0.6364 -2.0617 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5487 -0.0236 -0.5121 H 0 0 0 0 0 0 0 0 0 0 0 0
1 30 1 0 0 0 0
2 20 1 0 0 0 0
2 55 1 0 0 0 0
3 26 1 0 0 0 0
3 56 1 0 0 0 0
4 31 1 0 0 0 0
4 32 1 0 0 0 0
5 31 2 0 0 0 0
6 10 2 0 0 0 0
6 13 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 34 1 0 0 0 0
8 9 1 0 0 0 0
8 35 1 0 0 0 0
8 36 1 0 0 0 0
9 37 1 0 0 0 0
9 38 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
11 15 1 0 0 0 0
12 14 1 0 0 0 0
12 16 1 0 0 0 0
13 14 1 0 0 0 0
13 18 2 0 0 0 0
14 19 2 0 0 0 0
15 17 2 0 0 0 0
15 39 1 0 0 0 0
16 24 2 0 0 0 0
16 25 1 0 0 0 0
17 20 1 0 0 0 0
17 40 1 0 0 0 0
18 22 1 0 0 0 0
18 41 1 0 0 0 0
19 23 1 0 0 0 0
19 42 1 0 0 0 0
20 21 1 0 0 0 0
20 43 1 0 0 0 0
21 26 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
22 23 2 0 0 0 0
22 47 1 0 0 0 0
23 48 1 0 0 0 0
24 28 1 0 0 0 0
24 49 1 0 0 0 0
25 29 2 0 0 0 0
25 50 1 0 0 0 0
26 27 1 0 0 0 0
26 46 1 0 0 0 0
27 31 1 0 0 0 0
27 51 1 0 0 0 0
27 52 1 0 0 0 0
28 30 2 0 0 0 0
28 53 1 0 0 0 0
29 30 1 0 0 0 0
29 54 1 0 0 0 0
32 33 1 0 0 0 0
32 57 1 0 0 0 0
32 58 1 0 0 0 0
33 59 1 0 0 0 0
33 60 1 0 0 0 0
33 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl (E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate
4.2 InChl
InChI=1S/C27H28FNO4/c1-2-33-25(32)16-21(31)15-20(30)13-14-23-26(17-9-11-19(28)12-10-17)22-5-3-4-6-24(22)29-27(23)18-7-8-18/h3-6,9-14,18,20-21,30-31H,2,7-8,15-16H2,1H3/b14-13+/t20-,21-/m1/s1
4.3 InChlKey
MAUQAXOHCVNUMX-SVKRATOZSA-N
4.4 Canonical SMILES
CCOC(=O)CC(CC(C=CC1=C(C2=CC=CC=C2N=C1C3CC3)C4=CC=C(C=C4)F)O)O
4.5 lsomeric SMILES
CCOC(=O)C[C@@H](C[C@@H](/C=C/C1=C(C2=CC=CC=C2N=C1C3CC3)C4=CC=C(C=C4)F)O)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
