3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 63 0 1 0 0 0 0 0999 V2000
-4.8030 0.4418 -0.8800 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0600 0.0702 -0.4181 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1901 3.0332 0.7148 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1224 1.3739 1.9785 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2648 0.6826 -2.2922 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8093 -1.3172 0.7485 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9932 -0.4640 0.5921 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1400 -1.0290 -0.6249 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5751 -2.4988 -0.4860 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7678 0.7881 0.0371 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9904 -1.5507 1.0770 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1411 0.0368 -1.1802 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6880 -3.4294 0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3427 -2.9068 1.3300 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8746 1.7594 -0.6596 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1209 -0.0322 1.7998 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6935 1.4373 -1.2006 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1930 -3.0283 -1.8935 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3149 -2.6709 0.3855 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4264 1.7217 1.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4052 3.1259 -0.4792 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1889 0.4094 -1.1048 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3230 0.3904 -0.1548 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5563 0.6907 -0.5839 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7084 0.6914 0.2901 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9474 0.9903 -0.1285 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1516 1.0005 0.7740 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2074 -0.0147 0.3245 C 0 0 1 0 0 0 0 0 0 0 0 0
9.5653 0.2984 0.9405 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8891 -1.1299 -1.4299 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4934 -1.2227 1.9946 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7839 -1.6936 0.3329 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9242 -0.2451 -2.2186 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4676 -3.5548 -0.7051 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2902 -4.4347 0.2479 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1165 -3.6154 1.6489 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6189 -2.8534 2.1490 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7440 0.3499 2.6164 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5554 -0.8564 2.2304 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4104 0.7609 1.5531 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0776 2.2197 -1.6358 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8982 -4.0836 -1.8508 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0339 -2.9515 -2.5919 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3511 -2.4730 -2.3201 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4128 -2.2447 1.3813 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5743 -2.2429 -0.0836 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0877 -3.7354 0.5258 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6196 3.8713 -0.3266 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0554 3.4333 -1.3034 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1130 1.2383 -1.3437 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1230 0.1294 0.8795 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7304 0.9487 -1.6256 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5433 0.4330 1.3331 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1191 1.2552 -1.1696 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8566 0.8020 1.8119 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5691 2.0143 0.7405 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3000 -0.0257 -0.7679 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9238 1.2858 0.6343 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3061 -0.4490 0.6362 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5160 0.2649 2.0345 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4844 -1.9453 0.4397 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 50 1 0 0 0 0
2 12 1 0 0 0 0
2 22 1 0 0 0 0
3 20 1 0 0 0 0
3 21 1 0 0 0 0
4 20 2 0 0 0 0
5 22 2 0 0 0 0
6 28 1 0 0 0 0
6 61 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 16 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 30 1 0 0 0 0
9 13 1 0 0 0 0
9 18 1 0 0 0 0
9 19 1 0 0 0 0
10 15 1 0 0 0 0
10 20 1 0 0 0 0
11 14 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 17 1 0 0 0 0
12 33 1 0 0 0 0
13 14 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 17 2 0 0 0 0
15 21 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
23 51 1 0 0 0 0
24 25 1 0 0 0 0
24 52 1 0 0 0 0
25 26 2 0 0 0 0
25 53 1 0 0 0 0
26 27 1 0 0 0 0
26 54 1 0 0 0 0
27 28 1 0 0 0 0
27 55 1 0 0 0 0
27 56 1 0 0 0 0
28 29 1 0 0 0 0
28 57 1 0 0 0 0
29 58 1 0 0 0 0
29 59 1 0 0 0 0
29 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(5R,5aS,9aS,9bS)-9b-hydroxy-6,6,9a-trimethyl-1-oxo-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] (2E,4E)-7-hydroxyocta-2,4-dienoate
4.2 InChl
InChI=1S/C23H32O6/c1-15(24)9-6-5-7-10-18(25)29-17-13-16-14-28-20(26)23(16,27)22(4)12-8-11-21(2,3)19(17)22/h5-7,10,13,15,17,19,24,27H,8-9,11-12,14H2,1-4H3/b6-5+,10-7+/t15?,17-,19+,22+,23+/m1/s1
4.3 InChlKey
GWQSYRUODDDVOT-WMQXXUAISA-N
4.4 Canonical SMILES
CC(CC=CC=CC(=O)OC1C=C2COC(=O)C2(C3(C1C(CCC3)(C)C)C)O)O
4.5 lsomeric SMILES
CC(C/C=C/C=C/C(=O)O[C@@H]1C=C2COC(=O)[C@@]2([C@@]3([C@@H]1C(CCC3)(C)C)C)O)O
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
