3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 62 0 1 0 0 0 0 0999 V2000
-1.8615 -2.5768 1.7010 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5221 -3.7909 0.0384 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1831 -1.4177 -3.1737 O 0 5 0 0 0 0 0 0 0 0 0 0
-1.5542 -1.3411 -1.8339 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3267 -1.5015 -2.0314 N 0 3 0 0 0 0 0 0 0 0 0 0
-3.7644 0.4604 -0.2749 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9045 0.6179 0.9031 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4644 -1.7049 0.6332 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1881 -2.4420 -0.2947 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0054 -1.8914 0.3675 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7066 -2.2474 -0.0613 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8528 -0.2615 1.0233 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0639 -1.4743 0.5298 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5161 -1.7885 -0.9222 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8825 -1.9680 -1.1382 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8393 -2.1735 1.4410 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2054 -2.3529 1.2251 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3330 0.0059 0.9163 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8565 -0.0341 0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1275 -0.2237 2.0118 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6242 0.5497 -0.7901 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0806 0.7115 -0.4079 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9877 0.5107 0.6535 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6883 1.9186 0.6300 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4223 2.6031 -0.3613 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4832 0.0360 1.8717 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3990 1.8900 -1.0692 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5825 1.1830 -1.6179 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3552 0.7834 0.4796 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7180 2.6275 1.3331 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1700 3.9609 -0.6203 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9420 1.4542 -1.7911 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8297 1.2543 -0.7412 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4671 3.9776 1.0757 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1936 4.6454 0.0979 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1124 -2.1248 -0.1297 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4261 -2.3140 -1.3580 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3382 0.4538 0.3679 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5148 -0.0371 2.0439 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9049 -1.6261 1.6055 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1196 -1.7417 0.3824 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3153 -1.8926 -2.1322 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4638 -2.2468 2.4581 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8465 -2.5802 2.0714 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7318 -0.5884 2.9527 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3774 -0.0061 -1.3375 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8319 -2.5757 1.7534 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8713 -4.3775 -0.3838 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1443 -0.1335 2.7185 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9893 2.3753 -1.8430 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9075 1.3477 -2.4558 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0587 0.6303 1.2951 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1344 2.1265 2.1033 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7332 4.4932 -1.3838 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3035 1.8212 -2.7472 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8869 1.4640 -0.8719 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7031 4.5037 1.6407 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0014 5.6944 -0.1052 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 47 1 0 0 0 0
2 9 1 0 0 0 0
2 48 1 0 0 0 0
3 5 1 0 0 0 0
4 5 2 0 0 0 0
5 14 1 0 0 0 0
6 18 2 0 0 0 0
6 22 1 0 0 0 0
7 19 2 0 0 0 0
7 24 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 36 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
9 37 1 0 0 0 0
10 14 2 0 0 0 0
10 16 1 0 0 0 0
11 15 2 0 0 0 0
11 17 1 0 0 0 0
12 18 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 19 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 15 1 0 0 0 0
15 42 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 20 1 0 0 0 0
19 21 1 0 0 0 0
20 26 2 0 0 0 0
20 45 1 0 0 0 0
21 27 2 0 0 0 0
21 46 1 0 0 0 0
22 23 1 0 0 0 0
22 28 2 0 0 0 0
23 26 1 0 0 0 0
23 29 2 0 0 0 0
24 25 1 0 0 0 0
24 30 2 0 0 0 0
25 27 1 0 0 0 0
25 31 2 0 0 0 0
26 49 1 0 0 0 0
27 50 1 0 0 0 0
28 32 1 0 0 0 0
28 51 1 0 0 0 0
29 33 1 0 0 0 0
29 52 1 0 0 0 0
30 34 1 0 0 0 0
30 53 1 0 0 0 0
31 35 1 0 0 0 0
31 54 1 0 0 0 0
32 33 2 0 0 0 0
32 55 1 0 0 0 0
33 56 1 0 0 0 0
34 35 2 0 0 0 0
34 57 1 0 0 0 0
35 58 1 0 0 0 0
M CHG 2 3 -1 5 1
4. 国际命名与标识
4.1 IUPAC Name
(1R)-1-[4-[(1S)-1-hydroxy-2-quinolin-2-ylethyl]-3-nitrophenyl]-2-quinolin-2-ylethanol
4.2 InChl
InChI=1S/C28H23N3O4/c32-27(16-21-12-9-18-5-1-3-7-24(18)29-21)20-11-14-23(26(15-20)31(34)35)28(33)17-22-13-10-19-6-2-4-8-25(19)30-22/h1-15,27-28,32-33H,16-17H2/t27-,28+/m1/s1
4.3 InChlKey
NQCMQHOPGXXXNG-IZLXSDGUSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C=CC(=N2)C[C@H](C3=CC(=C(C=C3)[C@H](CC4=NC5=CC=CC=C5C=C4)O)[N+](=O)[O-])O
4.5 lsomeric SMILES
-
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
