3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 56 0 1 0 0 0 0 0999 V2000
-2.7330 2.9514 0.2364 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3818 1.3137 -0.3903 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0787 -1.9718 -0.4868 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4040 2.2005 1.6002 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5186 -1.9911 -0.1234 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9037 -2.7934 -1.7811 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3856 -0.7232 1.7802 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4671 -0.0215 0.4206 N 0 0 1 0 0 0 0 0 0 0 0 0
-1.8873 1.8823 -0.2210 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1972 3.0922 -1.0818 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6317 0.5972 -0.5169 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6950 -0.3676 0.6989 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5602 1.8417 0.4417 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8647 -1.8501 0.2513 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2784 4.2396 -1.2682 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8115 0.0876 1.6514 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9157 -2.8314 1.4262 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6767 1.0450 0.1736 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7315 -2.2809 -0.6818 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7473 1.3409 -0.8784 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6380 -0.4114 0.6167 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1770 1.2142 -0.3320 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8333 -1.4757 -0.4043 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6211 -2.1532 -0.9824 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4226 -1.2320 -0.4114 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0777 -1.8008 -0.7962 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7832 0.0979 1.0588 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8699 2.9679 -1.9212 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1058 0.1292 -1.3562 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6463 0.8095 -0.8784 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7568 -0.2996 1.2627 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8420 5.1262 -1.5753 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7322 4.4938 -0.3543 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5483 4.0145 -2.0516 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8217 -0.5110 2.5671 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6664 1.1279 1.9587 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7975 0.0100 1.1817 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8874 -3.8679 1.0687 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0684 -2.6927 2.1058 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8473 -2.7320 1.9931 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8681 1.6735 1.0523 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6048 2.3678 -1.2412 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6143 0.7177 -1.7703 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2210 -2.9135 -0.6840 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8877 1.3416 -1.1592 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3287 2.0709 0.3388 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4051 -1.7049 -1.9600 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8028 -3.2270 -1.1062 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9264 -2.0504 0.1213 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0028 -1.0710 -1.3301 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1593 -2.5983 -1.5363 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8142 0.9686 1.7236 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5902 0.1938 0.3235 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9889 -0.7754 1.6882 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
2 13 1 0 0 0 0
2 18 1 0 0 0 0
3 14 1 0 0 0 0
3 44 1 0 0 0 0
4 13 2 0 0 0 0
5 19 1 0 0 0 0
5 24 1 0 0 0 0
6 19 2 0 0 0 0
7 21 2 0 0 0 0
8 22 1 0 0 0 0
8 25 1 0 0 0 0
8 27 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
10 15 1 0 0 0 0
10 28 1 0 0 0 0
11 12 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 14 1 0 0 0 0
12 16 1 0 0 0 0
12 31 1 0 0 0 0
14 17 1 0 0 0 0
14 19 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 20 1 0 0 0 0
18 21 1 0 0 0 0
18 41 1 0 0 0 0
20 22 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
21 23 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
23 24 1 0 0 0 0
23 26 2 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
25 26 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
26 51 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,3'S,4S,6R,7R,11Z)-7-hydroxy-3',6,7,14-tetramethylspiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-3,8,17-trione
4.2 InChl
InChI=1S/C19H27NO7/c1-11-9-19(12(2)27-19)17(23)26-14-6-8-20(4)7-5-13(15(14)21)10-25-16(22)18(11,3)24/h5,11-12,14,24H,6-10H2,1-4H3/b13-5-/t11-,12+,14-,18-,19+/m1/s1
4.3 InChlKey
CZQLULNMKQAIQL-GZSSMBGUSA-N
4.4 Canonical SMILES
CC1CC2(C(O2)C)C(=O)OC3CCN(CC=C(C3=O)COC(=O)C1(C)O)C
4.5 lsomeric SMILES
C[C@@H]1C[C@]2([C@@H](O2)C)C(=O)O[C@@H]3CCN(C/C=C(\C3=O)/COC(=O)[C@]1(C)O)C
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
