3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 54 0 1 0 0 0 0 0999 V2000
-1.4709 0.9201 -0.1196 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0884 -1.5086 -1.0033 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0892 -0.6752 0.8038 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6250 2.6527 -1.3936 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7085 -1.7901 1.1973 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8361 0.1528 -0.4610 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2362 -0.5460 0.1243 N 0 0 2 0 0 0 0 0 0 0 0 0
-3.0894 -0.7485 -0.8131 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5163 0.6483 -1.0692 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7034 1.5573 -0.7893 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3424 0.8880 0.4173 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2067 -1.7753 -0.1745 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9621 -1.3717 1.3162 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7100 -2.1253 1.0138 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0324 -2.4007 -0.8494 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5838 1.8956 -0.4361 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2957 -0.8221 -0.3771 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5609 1.8148 0.5009 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9465 -1.4061 0.0577 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9338 1.7615 -0.1052 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1369 0.5555 -1.0164 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0065 -1.8748 -1.2446 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3167 1.8083 1.8185 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2114 0.7618 -2.3447 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0483 1.8778 2.4110 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3431 -0.1742 0.6101 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0535 -0.0758 1.9260 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5119 -1.1463 -1.7446 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1409 0.7456 -2.0943 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3963 1.5564 -1.6391 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4157 2.5883 -0.5637 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7965 1.1753 1.3231 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3871 1.1888 0.5405 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7921 -2.0690 1.4700 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8324 -0.7884 2.2343 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2907 -2.8773 1.6666 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7052 -3.3090 -0.3274 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3234 -2.7194 -1.8565 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0858 2.6915 -0.6709 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6992 1.7987 0.6761 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9090 -1.5153 -1.7466 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3082 -2.7357 -0.6347 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3478 -2.2593 -2.0326 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1485 1.7343 2.5143 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3595 -0.0479 -3.0496 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1106 1.7560 -2.7683 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4568 0.8748 2.5662 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7479 2.4866 1.8315 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9813 2.3565 3.3948 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1485 -1.0695 2.3708 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5057 0.5946 2.5930 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0554 0.3329 1.7674 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 16 1 0 0 0 0
2 15 1 0 0 0 0
2 19 1 0 0 0 0
3 17 1 0 0 0 0
3 26 1 0 0 0 0
4 16 2 0 0 0 0
5 19 2 0 0 0 0
6 26 2 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 28 1 0 0 0 0
9 10 1 0 0 0 0
9 29 1 0 0 0 0
10 11 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 14 2 0 0 0 0
12 15 1 0 0 0 0
13 14 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
17 21 1 0 0 0 0
17 22 1 0 0 0 0
18 20 1 0 0 0 0
18 23 2 0 0 0 0
20 21 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
21 24 2 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
23 25 1 0 0 0 0
23 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
26 27 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
27 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,4Z,7R,17R)-4-ethylidene-7-methyl-6-methylidene-3,8-dioxo-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-en-7-yl] acetate
4.2 InChl
InChI=1S/C20H25NO6/c1-5-14-10-12(2)20(4,27-13(3)22)19(24)25-11-15-6-8-21-9-7-16(17(15)21)26-18(14)23/h5-6,16-17H,2,7-11H2,1,3-4H3/b14-5-/t16-,17-,20-/m1/s1
4.3 InChlKey
CTCKXBIRQMSUIU-BYVYPXNKSA-N
4.4 Canonical SMILES
CC=C1CC(=C)C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)OC(=O)C
4.5 lsomeric SMILES
C/C=C\1/CC(=C)[C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)OC(=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
