3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 53 0 1 0 0 0 0 0999 V2000
-1.8087 1.6028 -1.8629 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4541 -1.1586 -0.0070 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9593 3.8732 -0.5413 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5852 -0.3132 0.7720 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7492 -2.9739 -1.2333 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5865 -1.1204 -1.1470 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4176 -2.1514 -0.0059 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1120 1.0891 -0.7333 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2311 2.0346 0.0273 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6653 1.0734 0.8393 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5403 1.5147 -0.6286 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7467 -0.1991 -0.0394 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6050 -0.3041 -0.7650 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5829 2.7461 0.2400 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1112 1.5731 0.9818 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1795 2.9258 0.8012 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9437 0.0896 -0.9475 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9531 0.7219 0.0147 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0320 1.5253 -0.6968 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8715 3.6671 1.8705 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4307 -2.4798 -0.3459 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3760 -1.1645 0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3655 -3.2462 0.5258 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9680 -2.1904 0.9760 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6095 -2.6093 1.0705 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0505 -4.5259 0.7773 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3465 2.6387 -0.6837 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2194 0.8428 1.8144 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3442 0.8059 -0.5263 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9537 -1.0795 0.5819 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4935 -0.6566 -1.7972 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3071 2.6161 1.0518 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1733 2.6444 0.7615 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4488 1.4348 2.0159 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2584 -0.8358 -1.4351 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6713 0.7995 -1.7387 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3998 1.0633 -1.6165 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8932 1.7052 -0.0435 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6410 2.5014 -1.0082 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6321 4.2407 2.3891 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1446 3.7189 2.2452 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8511 3.7011 -0.8891 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5845 -1.6986 1.7325 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1701 -2.7707 1.4461 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6006 -2.8712 0.3993 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3569 -1.7574 1.7105 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2018 -3.3145 1.6631 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6890 -5.1473 1.3971 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1525 -4.9897 0.3823 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2002 -1.7270 0.3853 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 11 1 0 0 0 0
2 13 1 0 0 0 0
2 21 1 0 0 0 0
3 14 1 0 0 0 0
3 42 1 0 0 0 0
4 18 1 0 0 0 0
4 22 1 0 0 0 0
5 21 2 0 0 0 0
6 22 2 0 0 0 0
7 25 1 0 0 0 0
7 50 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 10 1 0 0 0 0
9 16 1 0 0 0 0
9 27 1 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
10 28 1 0 0 0 0
11 14 1 0 0 0 0
11 29 1 0 0 0 0
12 13 1 0 0 0 0
12 17 1 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
14 16 1 0 0 0 0
14 32 1 0 0 0 0
15 18 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 20 2 0 0 0 0
17 18 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 19 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
23 26 2 0 0 0 0
24 43 1 0 0 0 0
24 44 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
26 48 1 0 0 0 0
26 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,2R,3S,5R,7R,8R,10R,11R)-5-acetyloxy-10-hydroxy-5-methyl-9-methylidene-12-oxatetracyclo[6.4.0.01,11.03,7]dodecan-2-yl] 2-(hydroxymethyl)prop-2-enoate
4.2 InChl
InChI=1S/C19H24O7/c1-8(7-20)17(23)24-15-12-6-18(4,25-10(3)21)5-11(12)13-9(2)14(22)16-19(13,15)26-16/h11-16,20,22H,1-2,5-7H2,3-4H3/t11-,12+,13+,14-,15-,16-,18-,19-/m1/s1
4.3 InChlKey
XJOVPZUFHOBQJV-MAPDTAMCSA-N
4.4 Canonical SMILES
CC(=O)O[C@@]1(C[C@@H]2[C@H](C1)[C@H]([C@]34[C@H]2C(=C)[C@H]([C@H]3O4)O)OC(=O)C(=C)CO)C
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
