3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 67 0 1 0 0 0 0 0999 V2000
2.3863 -0.6684 -2.4396 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5290 2.0996 1.2449 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6017 -3.1725 1.1382 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4841 -2.1027 -0.7649 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7394 -0.0406 0.1564 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5636 1.6659 -0.7896 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4394 -0.2383 1.5742 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1472 0.3545 0.1177 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8680 0.9467 -0.4634 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6695 -0.9753 2.0827 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7926 -0.5829 1.1277 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3847 0.5628 -0.3470 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0020 -0.7558 -1.0634 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5551 -1.1391 -0.9791 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6974 2.3463 0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0379 3.4550 -0.6782 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4232 3.7217 -0.0939 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1145 -1.9773 0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2950 2.4660 -0.1325 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3499 -0.6523 -1.9228 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6718 2.7247 0.4840 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2332 -2.3298 0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5282 1.4566 0.4787 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7000 -0.9934 -1.8390 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1438 -1.8203 -0.8068 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9090 1.6549 1.1074 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8993 -3.7335 0.9218 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8742 -2.6530 0.4963 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7374 0.3808 1.1685 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0153 1.9307 0.0046 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1399 1.0758 -1.5185 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5468 -0.8473 1.7469 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3305 0.7144 2.1083 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2884 1.3949 0.4375 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5823 0.2341 -0.8794 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9027 -0.7017 3.1167 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5167 -2.0605 2.0482 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1874 -1.4776 0.6321 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6209 -0.0974 1.6536 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1386 0.4229 0.7113 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5924 -1.5811 -0.6453 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6402 1.9484 -1.7624 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1375 3.2022 -1.7405 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5746 4.3612 -0.6105 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9039 4.5284 -0.6596 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3254 4.0685 0.9420 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3550 -0.7372 -2.4817 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8169 -2.3618 0.7810 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4167 2.1389 -1.1724 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8227 1.6402 0.4095 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0310 0.0068 -2.7259 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1847 3.5168 -0.0745 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5529 3.0792 1.5149 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6491 1.1011 -0.5521 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9992 0.6669 1.0259 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4002 -0.5995 -2.5706 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4611 2.4117 0.5376 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7920 2.0463 2.1251 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2251 -4.1908 1.8613 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8174 -4.5245 0.1660 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8792 -3.0707 0.3805 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9235 -1.8427 1.2336 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2348 -0.3826 1.7708 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9009 -0.0263 0.1657 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7140 0.5827 1.6192 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 47 1 0 0 0 0
2 15 2 0 0 0 0
3 22 1 0 0 0 0
3 27 1 0 0 0 0
4 25 1 0 0 0 0
4 28 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
6 12 1 0 0 0 0
6 15 1 0 0 0 0
6 42 1 0 0 0 0
7 10 1 0 0 0 0
7 32 1 0 0 0 0
7 33 1 0 0 0 0
8 11 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 12 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 11 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 13 1 0 0 0 0
12 40 1 0 0 0 0
13 14 1 0 0 0 0
13 41 1 0 0 0 0
14 18 2 0 0 0 0
14 20 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 19 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 22 1 0 0 0 0
18 48 1 0 0 0 0
19 21 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 24 2 0 0 0 0
20 51 1 0 0 0 0
21 23 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
22 25 2 0 0 0 0
23 26 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
24 25 1 0 0 0 0
24 56 1 0 0 0 0
26 29 1 0 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
27 28 1 0 0 0 0
27 59 1 0 0 0 0
27 60 1 0 0 0 0
28 61 1 0 0 0 0
28 62 1 0 0 0 0
29 63 1 0 0 0 0
29 64 1 0 0 0 0
29 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]octanamide
4.2 InChl
InChI=1S/C23H36N2O4/c1-2-3-4-5-6-9-22(26)24-19(17-25-12-7-8-13-25)23(27)18-10-11-20-21(16-18)29-15-14-28-20/h10-11,16,19,23,27H,2-9,12-15,17H2,1H3,(H,24,26)/t19-,23-/m1/s1
4.3 InChlKey
FJZZPCZKBUKGGU-AUSIDOKSSA-N
4.4 Canonical SMILES
CCCCCCCC(=O)NC(CN1CCCC1)C(C2=CC3=C(C=C2)OCCO3)O
4.5 lsomeric SMILES
CCCCCCCC(=O)N[C@H](CN1CCCC1)[C@@H](C2=CC3=C(C=C2)OCCO3)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
