3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 70 0 1 0 0 0 0 0999 V2000
-1.7772 2.5445 1.3724 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1406 2.6687 -0.9562 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1835 -1.3710 1.4483 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4653 -0.8549 -1.0819 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1419 -1.0248 -0.3074 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7687 1.4538 0.9899 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5613 -1.8512 -1.4389 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8736 -1.9712 0.7751 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0136 -0.1977 -0.6216 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4839 -2.8729 -0.7906 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0295 -2.9543 0.6635 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3978 0.7258 0.5449 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5846 1.6762 0.2507 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8829 1.0033 -0.0804 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4431 2.3695 0.1957 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6270 2.9767 0.9281 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7609 3.3687 -0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3108 2.1487 -0.7593 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4520 0.1041 0.8216 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5227 1.2823 -1.2886 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9401 1.1056 0.1685 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5565 -0.0795 -0.5782 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6643 -0.5137 0.5136 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7282 0.6544 -1.6033 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2337 -1.0520 0.3902 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2911 -0.2552 -0.7078 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8843 -2.2167 -0.3557 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5592 -1.6682 1.1934 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7626 -1.9963 -0.2730 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5293 -3.2028 0.6052 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7108 -2.3636 -1.9066 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0825 -1.2680 -2.2047 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8679 -1.5016 1.7634 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0773 -2.5001 0.6306 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8728 -0.8251 -0.8926 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2102 0.4059 -1.5095 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4162 -3.8451 -1.2895 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5279 -2.5479 -0.8357 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7222 -3.9688 0.9362 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8543 -2.6629 1.3246 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6771 0.1158 1.4126 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3146 2.3338 -0.5838 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0951 1.2819 1.9364 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2564 3.8790 1.4301 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9863 2.3094 1.7175 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4020 4.1001 -0.7517 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5619 3.8523 0.5531 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5347 1.6754 -1.3709 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0776 2.4991 -1.4619 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9302 2.9875 1.5503 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9710 -0.1072 1.7731 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7111 1.5900 0.7803 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1853 0.7106 0.8574 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0926 1.9833 -1.9990 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2965 0.2914 -1.2979 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7807 -0.5956 -1.1540 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4910 -1.4374 1.0994 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9949 -0.5215 0.9753 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2154 0.8706 -2.5502 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6454 -1.8370 -1.0473 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1330 -2.7415 -0.9568 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8356 -2.5245 1.8164 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1665 -0.8088 1.5034 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8047 -2.2739 -0.4594 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1239 -2.8287 -0.5933 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7869 -3.6268 1.2888 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3082 -2.7171 1.2015 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9898 -4.0264 0.0506 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 50 1 0 0 0 0
2 15 2 0 0 0 0
3 23 1 0 0 0 0
3 28 1 0 0 0 0
4 26 1 0 0 0 0
4 29 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 43 1 0 0 0 0
7 10 1 0 0 0 0
7 31 1 0 0 0 0
7 32 1 0 0 0 0
8 11 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 12 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 11 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 13 1 0 0 0 0
12 41 1 0 0 0 0
13 14 1 0 0 0 0
13 42 1 0 0 0 0
14 19 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 44 1 0 0 0 0
16 45 1 0 0 0 0
17 18 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 21 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 23 1 0 0 0 0
19 51 1 0 0 0 0
20 24 2 0 0 0 0
20 54 1 0 0 0 0
21 22 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
22 25 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
23 26 2 0 0 0 0
24 26 1 0 0 0 0
24 59 1 0 0 0 0
25 27 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
27 30 1 0 0 0 0
27 60 1 0 0 0 0
27 61 1 0 0 0 0
28 29 1 0 0 0 0
28 62 1 0 0 0 0
28 63 1 0 0 0 0
29 64 1 0 0 0 0
29 65 1 0 0 0 0
30 66 1 0 0 0 0
30 67 1 0 0 0 0
30 68 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]nonanamide
4.2 InChl
InChI=1S/C24H38N2O4/c1-2-3-4-5-6-7-10-23(27)25-20(18-26-13-8-9-14-26)24(28)19-11-12-21-22(17-19)30-16-15-29-21/h11-12,17,20,24,28H,2-10,13-16,18H2,1H3,(H,25,27)/t20-,24-/m1/s1
4.3 InChlKey
JMNXWOFCUJJYEO-HYBUGGRVSA-N
4.4 Canonical SMILES
CCCCCCCCC(=O)NC(CN1CCCC1)C(C2=CC3=C(C=C2)OCCO3)O
4.5 lsomeric SMILES
CCCCCCCCC(=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
