3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 45 0 1 0 0 0 0 0999 V2000
0.4934 -1.7152 1.2298 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5764 2.1007 -0.0583 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7827 0.3281 -0.3767 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8693 4.2840 0.1474 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8720 -1.2662 0.8916 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3229 -1.6936 0.0493 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0830 -2.2291 0.0301 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7254 -0.3219 -0.4761 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2187 -1.4437 -0.5312 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9689 0.8217 0.2142 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5540 -2.5415 0.2132 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4638 1.0052 -0.3018 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4879 -0.0672 0.0981 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2444 -0.3495 -0.3184 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2669 -3.7079 0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6814 -1.5701 0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6659 2.4092 0.1874 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1257 0.8055 -0.6403 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6479 3.0881 0.1061 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7289 3.0468 0.6831 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7975 -0.5319 -0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8424 -0.4513 -1.1557 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5310 -0.2809 -1.5568 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0448 -1.3084 -1.6081 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0990 -2.0912 -0.4993 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9971 0.6904 1.3056 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6066 -3.3180 -0.5565 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6108 -3.0082 1.2022 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4573 1.0775 -1.4003 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5338 -0.1362 1.1929 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2236 -3.9720 0.5194 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2629 -4.1069 -0.9644 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5109 -4.2285 0.6231 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7204 -1.8394 0.1647 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8491 1.2418 -1.6052 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1761 0.5017 -0.7063 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0561 1.5763 0.1324 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6923 2.5620 0.7819 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6684 4.0789 1.0135 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4098 -0.7389 -2.1173 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2479 0.5624 -1.2029 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6572 -1.1420 -0.9200 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
2 10 1 0 0 0 0
2 19 1 0 0 0 0
3 13 1 0 0 0 0
3 21 1 0 0 0 0
4 19 2 0 0 0 0
5 21 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
7 9 1 0 0 0 0
7 15 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 23 1 0 0 0 0
9 13 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 12 1 0 0 0 0
10 26 1 0 0 0 0
11 16 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 13 1 0 0 0 0
12 17 1 0 0 0 0
12 29 1 0 0 0 0
13 30 1 0 0 0 0
14 16 2 0 0 0 0
14 18 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
17 19 1 0 0 0 0
17 20 2 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
21 22 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,3S,5S,6R,10S,11R)-3,12-dimethyl-7-methylidene-8-oxo-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradec-12-en-5-yl] acetate
4.2 InChl
InChI=1S/C17H20O5/c1-8-5-6-17-13(8)14-12(9(2)15(19)21-14)11(20-10(3)18)7-16(17,4)22-17/h5,11-14H,2,6-7H2,1,3-4H3/t11-,12+,13+,14-,16-,17+/m0/s1
4.3 InChlKey
CWDIWDKHXGYAMS-URCHBCGGSA-N
4.4 Canonical SMILES
CC1=CCC23C1C4C(C(CC2(O3)C)OC(=O)C)C(=C)C(=O)O4
4.5 lsomeric SMILES
CC1=CC[C@@]23[C@H]1[C@@H]4[C@@H]([C@H](C[C@@]2(O3)C)OC(=O)C)C(=C)C(=O)O4
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
