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
2.1178 -0.4717 -0.2170 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4241 1.5282 1.2132 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6432 -4.3333 -0.2558 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2576 0.5434 -0.3632 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8318 2.7093 -0.8759 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9900 -0.1616 1.0874 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2042 2.6041 -0.0228 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5630 -2.1536 -0.0286 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1415 -0.8658 0.8075 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0752 -2.5554 0.1860 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4189 -1.0148 0.8974 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3878 -3.2297 0.6022 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5403 0.5255 0.1961 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7041 -2.5185 0.9359 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9117 0.6546 -0.4968 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1280 -1.5753 -0.3761 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0624 -0.1261 0.1063 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2345 -2.0577 -1.5436 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6187 -0.9522 2.3007 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4241 -3.9582 -0.3530 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5317 2.0115 -0.6219 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9999 1.8536 -0.6351 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9652 3.2152 -0.7416 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4047 -0.0816 0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4906 2.5076 0.9665 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0042 0.4587 -1.2411 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5027 3.4788 2.1079 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0543 -0.4340 -2.4455 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4265 1.7354 -1.1887 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3607 2.6633 -0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2585 -2.6248 1.2650 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7801 -0.5327 1.8148 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0498 -3.6391 1.5200 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1638 0.7290 -0.6187 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0190 -2.8146 1.9437 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5087 -2.8123 0.2518 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7959 0.3306 -1.5374 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1147 -1.5972 -1.4742 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1259 -1.9572 -0.1154 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1060 -0.0686 1.1960 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8199 -1.8397 -1.7298 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8133 -1.3005 -2.0668 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4403 -3.0006 -2.0607 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6943 -0.8274 2.4151 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3577 -1.9027 2.7751 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1491 -0.1756 2.9165 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2963 -4.0264 -1.4370 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4702 -4.2027 -0.1339 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8221 -4.7374 0.1215 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2603 -4.9263 0.2058 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9046 3.3580 -0.8593 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5724 4.1118 -0.8242 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4857 3.9310 2.2224 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8009 2.9663 3.0259 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2264 4.2722 1.9002 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5883 -1.3597 -2.2085 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0437 -0.6901 -2.7785 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5721 0.0475 -3.2814 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8654 2.1632 -2.0882 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3734 2.8756 0.3398 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7726 2.2978 0.8263 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9129 3.6113 -0.3336 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 24 1 0 0 0 0
2 13 1 0 0 0 0
2 25 1 0 0 0 0
3 12 1 0 0 0 0
3 50 1 0 0 0 0
4 17 1 0 0 0 0
4 22 1 0 0 0 0
5 22 2 0 0 0 0
6 24 2 0 0 0 0
7 25 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 18 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
9 19 1 0 0 0 0
10 16 1 0 0 0 0
10 20 1 0 0 0 0
10 31 1 0 0 0 0
11 14 1 0 0 0 0
11 32 1 0 0 0 0
12 14 1 0 0 0 0
12 33 1 0 0 0 0
13 15 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 17 1 0 0 0 0
15 21 1 0 0 0 0
15 37 1 0 0 0 0
16 17 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
18 41 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 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 22 1 0 0 0 0
21 23 2 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
26 28 1 0 0 0 0
26 29 2 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
28 56 1 0 0 0 0
28 57 1 0 0 0 0
28 58 1 0 0 0 0
29 30 1 0 0 0 0
29 59 1 0 0 0 0
30 60 1 0 0 0 0
30 61 1 0 0 0 0
30 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3aS,5R,5aS,6S,8R,8aS,9R,9aR)-9-acetyloxy-6-hydroxy-5,5a,8a-trimethyl-1-methylidene-2-oxo-3a,4,5,6,7,8,9,9a-octahydroazuleno[6,7-b]furan-8-yl] (Z)-2-methylbut-2-enoate
4.2 InChl
InChI=1S/C23H32O7/c1-8-11(2)20(26)30-17-10-16(25)22(6)12(3)9-15-18(13(4)21(27)29-15)19(23(17,22)7)28-14(5)24/h8,12,15-19,25H,4,9-10H2,1-3,5-7H3/b11-8-/t12-,15+,16+,17-,18-,19-,22-,23+/m1/s1
4.3 InChlKey
SKVXYTUXNONRMO-XICHPAEDSA-N
4.4 Canonical SMILES
C/C=C(/C)\C(=O)O[C@@H]1C[C@@H]([C@@]2([C@@]1([C@@H]([C@H]3[C@H](C[C@H]2C)OC(=O)C3=C)OC(=O)C)C)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
