3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 1 0 0 0 0 0999 V2000
2.8647 1.6833 -0.7753 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8213 -0.9059 0.2956 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3347 2.0234 0.8318 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5642 -0.6687 -0.2553 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4270 2.8781 -1.1785 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3012 -2.2123 1.8365 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8847 -0.5014 -0.3085 N 0 0 2 0 0 0 0 0 0 0 0 0
2.4706 0.4735 -0.1169 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9298 1.8186 0.3080 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9811 0.2092 0.6438 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7239 -0.4816 -1.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9864 -0.8451 1.1444 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6109 -0.1191 0.6506 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7934 -2.1313 0.9909 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4974 -1.9145 -0.3410 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5574 2.4770 1.4969 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4684 1.4048 -0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6049 2.3037 -0.1133 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7591 0.1863 -1.6079 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2649 -1.7257 -0.2926 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9188 1.3934 -1.3484 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6714 2.4777 0.5655 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2221 -1.6484 0.7546 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7593 -2.9470 -0.5389 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8157 -3.2280 -1.5518 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6098 0.5348 1.4829 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3328 -0.6907 -1.8840 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8381 0.0091 -1.4234 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6878 -0.6519 2.1810 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2732 -0.9170 1.3187 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1602 0.5887 1.2746 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5273 -2.2210 1.8011 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1798 -3.0362 0.9677 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3721 -2.5629 -0.4476 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7995 -2.1424 -1.1562 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4213 1.8657 2.3951 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6249 2.6800 1.3587 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0856 3.4472 1.6916 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7528 0.4844 -1.9572 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2906 -0.4271 -2.3853 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7196 2.1581 -2.0851 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6610 3.3992 -0.0292 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1245 2.7392 1.5280 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8913 0.0599 -0.8103 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3775 -3.8124 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5282 -3.9447 -1.1279 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4054 -2.3714 -1.8752 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3670 -3.6938 -2.4349 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 9 1 0 0 0 0
2 12 1 0 0 0 0
2 23 1 0 0 0 0
3 18 1 0 0 0 0
3 22 1 0 0 0 0
4 13 1 0 0 0 0
4 44 1 0 0 0 0
5 18 2 0 0 0 0
6 23 2 0 0 0 0
7 10 1 0 0 0 0
7 15 1 0 0 0 0
7 19 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
9 16 1 0 0 0 0
9 18 1 0 0 0 0
10 12 1 0 0 0 0
10 17 1 0 0 0 0
10 26 1 0 0 0 0
11 20 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 14 1 0 0 0 0
12 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 15 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 21 2 0 0 0 0
17 22 1 0 0 0 0
19 21 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
20 23 1 0 0 0 0
20 24 2 0 0 0 0
21 41 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
24 25 1 0 0 0 0
24 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5R,9Z,12R,18R)-9-ethylidene-7-(hydroxymethyl)-5-methyl-3,6,11-trioxa-15-azatetracyclo[10.5.1.05,7.015,18]octadec-1(17)-ene-4,10-dione
4.2 InChl
InChI=1S/C18H23NO6/c1-3-11-8-18(10-20)17(2,25-18)16(22)23-9-12-4-6-19-7-5-13(14(12)19)24-15(11)21/h3-4,13-14,20H,5-10H2,1-2H3/b11-3-/t13-,14-,17+,18?/m1/s1
4.3 InChlKey
NOQVBHHOUTTZGE-AJDQYRSESA-N
4.4 Canonical SMILES
CC=C1CC2(C(O2)(C(=O)OCC3=CCN4C3C(CC4)OC1=O)C)CO
4.5 lsomeric SMILES
C/C=C\1/CC2([C@@](O2)(C(=O)OCC3=CCN4[C@H]3[C@@H](CC4)OC1=O)C)CO
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
