3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 52 0 1 0 0 0 0 0999 V2000
-0.0342 -1.4486 -0.0932 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4860 2.3257 0.0258 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2015 1.8659 0.2537 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9323 -1.7991 1.9768 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7595 1.2593 1.8696 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0564 1.3041 -1.5940 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5110 -1.0952 -0.5203 N 0 0 2 0 0 0 0 0 0 0 0 0
-2.1874 -0.4354 -0.4716 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4575 1.0046 -0.0318 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3309 -1.2636 0.4819 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8428 1.2449 -0.6227 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5498 -0.0761 -0.3446 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5307 -2.1422 0.5038 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0802 -2.5849 0.5672 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4126 2.0082 -0.5161 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9964 -1.6553 0.7654 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9590 1.5606 -0.4002 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1507 1.6699 0.5631 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2715 -1.5563 0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3498 -0.6766 0.5868 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2859 0.7597 0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5319 3.1564 0.6580 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4237 -2.3074 -1.0820 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2564 1.1872 -0.7490 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6511 -2.3058 -1.9255 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7690 -0.4474 -1.4868 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5138 1.0677 1.0645 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2680 -0.7898 1.4700 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7884 1.4487 -1.6994 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9745 -0.0662 0.6674 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3800 -0.2357 -1.0403 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1988 -2.9635 0.2291 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8309 -1.7580 1.4868 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8486 -3.1267 1.4894 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8233 -3.2398 -0.2750 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7693 3.0290 -0.3404 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2327 1.9096 -1.5924 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3948 2.3713 -0.3172 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2856 -0.6713 1.6828 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3417 -1.1109 0.4122 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7323 3.7355 1.1362 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7101 3.6070 -0.3242 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4245 3.2940 1.2793 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6190 -2.9568 -1.4189 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0508 1.8502 2.1764 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2752 2.1943 -1.1484 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0662 0.5362 -1.0606 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3903 -1.9921 -2.9418 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0486 -3.3245 -1.9854 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4616 -1.6633 -1.5858 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 16 1 0 0 0 0
2 11 1 0 0 0 0
2 38 1 0 0 0 0
3 15 1 0 0 0 0
3 17 1 0 0 0 0
4 16 2 0 0 0 0
5 18 1 0 0 0 0
5 45 1 0 0 0 0
6 17 2 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 26 1 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
9 27 1 0 0 0 0
10 14 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
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 14 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 19 1 0 0 0 0
17 18 1 0 0 0 0
18 21 1 0 0 0 0
18 22 1 0 0 0 0
19 20 1 0 0 0 0
19 23 2 3 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 46 1 0 0 0 0
24 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,7S,11S,12S,17S)-4-ethylidene-7,12-dihydroxy-7-methyl-6-methylidene-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadecane-3,8-dione
4.2 InChl
InChI=1S/C18H25NO6/c1-4-11-7-10(2)18(3,23)17(22)24-9-12-13(20)8-19-6-5-14(15(12)19)25-16(11)21/h4,12-15,20,23H,2,5-9H2,1,3H3/t12-,13+,14+,15-,18-/m0/s1
4.3 InChlKey
MCWACAVORNFEFS-KIBLCYBISA-N
4.4 Canonical SMILES
CC=C1CC(=C)[C@](C(=O)OC[C@H]2[C@@H](CN3[C@@H]2[C@@H](CC3)OC1=O)O)(C)O
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
