3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 68 0 0 0 0 0 0 0999 V2000
1.6074 -0.4514 -0.1571 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0762 -1.0623 1.5161 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2662 -2.2262 1.1782 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2671 -1.8578 0.6386 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8342 -0.1686 -0.8534 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.2922 2.0264 0.9155 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9953 -0.4167 -0.6513 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9483 1.2834 0.8840 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8905 -0.1842 0.4070 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8213 1.9949 -1.3746 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4338 1.3395 0.4512 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7737 0.5305 -1.8477 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3763 -0.1209 -0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7291 2.2285 -0.3148 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3314 1.5763 1.4994 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1982 2.2760 -0.7472 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1825 -1.6777 0.4337 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0039 -1.4084 1.3732 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7937 -2.6565 -0.6743 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2402 -0.9469 0.6152 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4487 -2.1983 -1.4370 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6286 -1.9382 -0.4904 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8411 -1.4297 -1.2681 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0413 -1.2011 -0.3742 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0478 0.2640 -0.1991 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0165 1.7394 0.2427 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8991 2.6816 -0.9631 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8707 2.0043 1.2304 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9716 -1.4549 -1.0030 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1706 1.4642 1.6357 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6598 2.6646 -2.2265 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4152 1.5448 0.8931 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5470 0.3587 -2.6068 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8104 0.3217 -2.3285 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5753 -0.8019 0.8033 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1631 -0.2984 -0.7764 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7378 2.0669 -0.7548 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7553 3.2717 0.0239 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3696 2.6144 1.8525 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5036 0.9404 2.3760 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9872 2.1323 -1.4957 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2551 3.3221 -0.4220 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2771 -0.6402 2.1073 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2261 -2.3141 1.9489 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6200 -3.6522 -0.2465 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6245 -2.7681 -1.3820 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0541 0.0434 0.1795 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0496 -0.8200 1.3416 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7224 -2.9648 -2.1718 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2142 -1.2881 -2.0037 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8943 -2.8908 -0.0112 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5807 -0.5010 -1.7911 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1372 -2.1607 -2.0300 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5956 0.2715 -1.7370 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8588 0.0961 -0.9188 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2458 -0.3866 0.6616 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9420 2.5522 -1.4804 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9588 3.7328 -0.6563 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6979 2.5028 -1.6923 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8929 1.8474 0.7614 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8918 3.0370 1.5984 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9339 1.3399 2.1001 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3212 3.0040 1.2037 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0653 1.9001 0.2629 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 17 1 0 0 0 0
2 3 1 0 0 0 0
2 9 1 0 0 0 0
3 17 1 0 0 0 0
4 24 2 0 0 0 0
5 24 1 0 0 0 0
5 25 1 0 0 0 0
5 54 1 0 0 0 0
6 26 1 0 0 0 0
6 63 1 0 0 0 0
6 64 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
7 29 1 0 0 0 0
8 9 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
8 30 1 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
10 16 1 0 0 0 0
10 31 1 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
11 16 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 21 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 22 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 22 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 23 1 0 0 0 0
22 51 1 0 0 0 0
23 24 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
25 26 1 0 0 0 0
25 55 1 0 0 0 0
25 56 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
28 60 1 0 0 0 0
28 61 1 0 0 0 0
28 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
-
4.2 InChl
InChI=1S/C22H36N2O4/c1-20(2,23)13-24-19(25)12-14-3-5-21(6-4-14)26-22(28-27-21)17-8-15-7-16(10-17)11-18(22)9-15/h14-18H,3-13,23H2,1-2H3,(H,24,25)
4.3 InChlKey
VXYZBLXGCYNIHP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(CNC(=O)CC1CCC2(CC1)OC3(C4CC5CC(C4)CC3C5)OO2)N
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
