3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 64 0 1 0 0 0 0 0999 V2000
0.3596 0.7492 0.6771 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2663 -2.2321 -0.7114 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4604 2.2394 -0.7907 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3167 -3.3606 1.3036 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5633 2.8578 0.8692 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2495 1.8592 -0.3634 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5404 1.3385 0.0179 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0513 -0.9020 -0.1884 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5913 -1.1316 -0.0801 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1321 -0.0796 -1.1055 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1977 -1.6627 0.3470 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0664 -0.8274 -1.9472 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4216 -1.9619 -1.0455 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6285 -0.6080 1.1290 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5099 -0.6067 1.0286 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2405 0.4595 -2.0311 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3996 1.0754 -0.4020 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9358 -0.2480 0.5946 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3419 -0.6508 2.6398 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3545 1.2471 -1.3998 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1172 -0.8148 1.0056 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0621 0.9488 -0.2997 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5647 -3.2764 0.1085 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9552 0.0966 0.4881 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1067 1.9275 0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2621 -4.3424 -0.6811 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3841 -0.1186 0.3816 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2888 0.7421 -0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4620 3.8857 1.2988 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0062 2.0931 -0.7154 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7078 0.2687 -0.1062 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9390 1.0350 0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1929 -2.6022 0.9058 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7661 -0.1745 -2.2341 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4841 -1.2492 -2.8688 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5095 -2.0593 -1.0631 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0392 -2.9180 -1.4262 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0887 0.3095 1.4582 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5843 -1.2849 1.8814 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7743 1.1112 -2.7837 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6938 -0.3606 -2.6031 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4305 -1.1026 0.1189 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5075 -0.0572 1.5133 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6757 -0.3478 2.8889 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5089 -1.6510 3.0557 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9872 0.0529 3.1818 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6088 2.1573 -1.9441 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5089 -1.7675 1.3587 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5844 1.0502 0.1329 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5003 -5.1832 -0.0234 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1941 -3.9478 -1.0935 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6075 -4.6999 -1.4799 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7267 -1.0755 0.7742 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2907 3.4516 1.8664 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9105 4.5689 1.9501 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8356 4.4470 0.4369 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6040 2.2446 -1.6211 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2582 2.8821 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9625 2.2221 -1.0124 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1672 0.3996 0.9138 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2441 0.5489 -0.8788 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4882 1.9748 0.1545 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 17 1 0 0 0 0
2 9 1 0 0 0 0
2 23 1 0 0 0 0
3 17 2 0 0 0 0
4 23 2 0 0 0 0
5 25 1 0 0 0 0
5 29 1 0 0 0 0
6 25 2 0 0 0 0
7 31 1 0 0 0 0
7 32 1 0 0 0 0
8 31 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
10 12 1 0 0 0 0
10 16 1 0 0 0 0
10 17 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 33 1 0 0 0 0
12 13 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 19 1 0 0 0 0
14 21 1 0 0 0 0
15 18 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 20 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
18 22 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 22 2 0 0 0 0
20 47 1 0 0 0 0
21 24 2 0 0 0 0
21 48 1 0 0 0 0
22 25 1 0 0 0 0
23 26 1 0 0 0 0
24 27 1 0 0 0 0
24 49 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
27 28 2 0 0 0 0
27 53 1 0 0 0 0
28 30 1 0 0 0 0
28 31 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
29 56 1 0 0 0 0
30 57 1 0 0 0 0
30 58 1 0 0 0 0
30 59 1 0 0 0 0
32 60 1 0 0 0 0
32 61 1 0 0 0 0
32 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1R,7S,8S,9R)-7-acetyloxy-9-[(1E,3E)-5-methoxy-4-methyl-5-oxopenta-1,3-dienyl]-9-methyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-ene-4-carboxylate
4.2 InChl
InChI=1S/C24H30O8/c1-15(19(26)29-4)7-6-11-22(3)18-10-13-23(21(28)32-22)12-8-17(20(27)30-5)9-14-24(18,23)31-16(2)25/h6-8,11,18H,9-10,12-14H2,1-5H3/b11-6+,15-7+/t18-,22+,23+,24-/m0/s1
4.3 InChlKey
DXNRJQIZAXOHQJ-KYNXZXPVSA-N
4.4 Canonical SMILES
CC(=CC=CC1(C2CCC3(C2(CCC(=CC3)C(=O)OC)OC(=O)C)C(=O)O1)C)C(=O)OC
4.5 lsomeric SMILES
C/C(=C\C=C\[C@@]1([C@@H]2CC[C@@]3([C@@]2(CCC(=CC3)C(=O)OC)OC(=O)C)C(=O)O1)C)/C(=O)OC
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
