3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 60 0 1 0 0 0 0 0999 V2000
-2.1297 -2.7479 0.5963 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6021 -0.9535 1.4421 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1167 1.6228 0.7200 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4031 2.6805 -0.8655 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3974 -2.2490 0.5988 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3556 3.4561 0.0559 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8915 0.0157 -0.6817 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4222 -1.3244 0.0481 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4318 0.4909 0.0696 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4095 -0.6827 0.0555 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8469 -1.8083 -0.4412 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3263 -2.4514 0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9467 -1.9404 0.7168 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9805 1.1300 -0.6137 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7203 -0.4793 0.7917 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8403 -0.6129 -0.3899 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1283 1.7980 -0.4595 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3568 0.6537 -1.0975 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5628 -0.2388 -2.1854 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3897 0.6713 0.1661 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8564 -2.4418 -1.8481 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4328 -2.9006 0.5004 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6209 1.6966 -0.3586 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2338 -1.8868 0.6403 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7325 1.0558 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6892 2.2813 -0.6505 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0337 2.6190 0.8884 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6082 2.5462 2.2707 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1889 0.6954 1.1219 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6523 -0.9073 -0.9983 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6647 -3.3199 0.6243 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1085 -2.8256 -0.9564 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7554 -1.8074 1.7906 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6573 1.9705 -1.2425 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5732 -0.2811 1.8616 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7954 -0.9134 -0.8420 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0837 -0.3644 0.6507 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8636 2.0232 -1.4947 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7817 2.6501 0.1377 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1335 1.4147 -0.9763 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3279 0.4667 -2.1759 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1442 0.4899 -2.5878 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4334 -0.1543 -2.8354 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1215 -1.2216 -2.3639 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6786 -1.7292 -2.6504 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8362 -2.8861 -2.0650 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1205 -3.2467 -1.9353 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8385 -3.8193 0.4702 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4550 -3.1675 0.2059 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4793 -2.5639 1.5413 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1708 -0.1707 1.4996 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6250 0.5212 0.2746 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4495 2.9665 -0.9963 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1216 1.5916 2.4094 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8118 2.6657 3.0095 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3324 3.3546 2.4055 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 24 1 0 0 0 0
2 8 1 0 0 0 0
2 51 1 0 0 0 0
3 14 1 0 0 0 0
3 27 1 0 0 0 0
4 23 1 0 0 0 0
4 26 1 0 0 0 0
5 24 2 0 0 0 0
6 27 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 14 1 0 0 0 0
7 19 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
9 10 1 0 0 0 0
9 17 1 0 0 0 0
9 29 1 0 0 0 0
10 13 1 0 0 0 0
10 15 1 0 0 0 0
10 30 1 0 0 0 0
11 16 1 0 0 0 0
11 21 1 0 0 0 0
11 22 1 0 0 0 0
12 13 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
14 18 1 0 0 0 0
14 34 1 0 0 0 0
15 20 1 0 0 0 0
15 24 1 0 0 0 0
15 35 1 0 0 0 0
16 18 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 23 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 23 2 0 0 0 0
20 25 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
25 26 2 0 0 0 0
25 52 1 0 0 0 0
26 53 1 0 0 0 0
27 28 1 0 0 0 0
28 54 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,8S,11S,13R,17S,18S,19R)-13-hydroxy-14,14,18-trimethyl-9-oxo-4,10-dioxapentacyclo[9.7.1.03,7.08,19.013,18]nonadeca-3(7),5-dien-17-yl] acetate
4.2 InChl
InChI=1S/C22H28O6/c1-11(23)27-16-5-7-20(2,3)22(25)10-15-18-13(21(16,22)4)9-14-12(6-8-26-14)17(18)19(24)28-15/h6,8,13,15-18,25H,5,7,9-10H2,1-4H3/t13-,15-,16-,17+,18-,21-,22+/m0/s1
4.3 InChlKey
GXBMHMVGIRRPBD-XTVZKPICSA-N
4.4 Canonical SMILES
CC(=O)OC1CCC(C2(C1(C3CC4=C(C=CO4)C5C3C(C2)OC5=O)C)O)(C)C
4.5 lsomeric SMILES
CC(=O)O[C@H]1CCC([C@]2([C@]1([C@H]3CC4=C(C=CO4)[C@@H]5[C@@H]3[C@H](C2)OC5=O)C)O)(C)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
