3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 70 0 1 0 0 0 0 0999 V2000
-1.8362 0.9767 1.3361 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6364 -1.7263 0.5885 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0056 2.3308 0.3995 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6248 -4.0462 -0.3824 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8026 -0.2142 -1.2401 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4915 0.5463 0.8296 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4450 -3.0238 -0.0297 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2107 3.8316 1.9654 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4095 -0.0420 -0.7980 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6197 1.3367 -0.0504 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1255 -0.7824 -0.2080 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8952 2.1650 -0.5436 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1677 0.1205 -0.1518 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7061 -0.9219 -0.5950 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3315 2.1843 -0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8731 1.4713 0.5293 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0069 1.2321 -1.0992 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0162 -0.1337 -0.4422 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2016 -2.1239 -0.9412 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1960 0.1613 -2.3237 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3768 -0.5838 0.5805 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5727 3.2099 -1.6417 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5134 2.9799 0.6275 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4008 -2.7140 -0.3192 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3966 -2.0562 0.3580 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6807 -0.0118 0.1026 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3040 -3.0653 0.7640 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7160 -2.5279 0.8187 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7941 -4.2540 0.2851 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8808 3.5601 0.9783 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8914 -2.7238 2.2941 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6997 4.5597 0.2191 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0067 0.2851 -1.8305 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3435 -1.0345 0.8409 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4635 0.3322 -1.1879 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7907 -1.6063 -1.4498 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0793 2.4965 -1.0999 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5318 3.1087 0.4712 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6997 1.2941 1.5992 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9930 1.6971 -0.9659 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9135 1.1019 -2.1826 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8280 -0.7070 -0.9098 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3287 -0.0171 0.6030 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6404 -2.8194 -0.8757 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4266 -1.9571 -1.9988 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2957 0.7414 -2.5428 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1040 -0.7945 -2.8490 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0278 0.6614 -2.8153 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3008 -0.4100 1.6619 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9484 4.0232 -1.2555 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0560 2.7757 -2.4999 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4922 3.6725 -2.0210 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3315 3.6208 0.2773 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9302 2.3291 1.4036 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7675 3.6306 1.0963 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5769 0.3626 1.4260 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2153 -2.9465 1.3325 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1244 -5.2813 0.3355 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7652 -3.3564 2.4748 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0100 -3.2189 2.7092 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0549 -1.7581 2.7793 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6082 5.5402 0.6949 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7515 4.2632 0.2319 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3328 4.6344 -0.8077 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0700 1.3697 -1.7002 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8776 -0.2095 -1.3899 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9791 0.0609 -2.9001 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 56 1 0 0 0 0
2 14 1 0 0 0 0
2 28 1 0 0 0 0
3 16 1 0 0 0 0
3 30 1 0 0 0 0
4 24 1 0 0 0 0
4 29 1 0 0 0 0
5 26 1 0 0 0 0
5 33 1 0 0 0 0
6 26 2 0 0 0 0
7 28 2 0 0 0 0
8 30 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 20 1 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
11 13 1 0 0 0 0
11 19 1 0 0 0 0
11 34 1 0 0 0 0
12 17 1 0 0 0 0
12 22 1 0 0 0 0
12 23 1 0 0 0 0
13 16 1 0 0 0 0
13 21 1 0 0 0 0
13 35 1 0 0 0 0
14 18 1 0 0 0 0
14 36 1 0 0 0 0
15 16 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
17 18 1 0 0 0 0
17 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
19 24 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 25 1 0 0 0 0
21 26 1 0 0 0 0
21 49 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
24 25 2 0 0 0 0
25 27 1 0 0 0 0
27 29 2 0 0 0 0
27 57 1 0 0 0 0
28 31 1 0 0 0 0
29 58 1 0 0 0 0
30 32 1 0 0 0 0
31 59 1 0 0 0 0
31 60 1 0 0 0 0
31 61 1 0 0 0 0
32 62 1 0 0 0 0
32 63 1 0 0 0 0
32 64 1 0 0 0 0
33 65 1 0 0 0 0
33 66 1 0 0 0 0
33 67 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1S,4aR,6S,6aR,7S,11aS,11bS)-1,6-diacetyloxy-4a-hydroxy-4,4,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-7-carboxylate
4.2 InChl
InChI=1S/C25H34O8/c1-13(26)32-18-12-25(29)23(3,4)9-7-19(33-14(2)27)24(25,5)16-11-17-15(8-10-31-17)20(21(16)18)22(28)30-6/h8,10,16,18-21,29H,7,9,11-12H2,1-6H3/t16-,18-,19-,20+,21-,24-,25+/m0/s1
4.3 InChlKey
VWWBNOKRESJKKB-QKLQQXTASA-N
4.4 Canonical SMILES
CC(=O)OC1CCC(C2(C1(C3CC4=C(C=CO4)C(C3C(C2)OC(=O)C)C(=O)OC)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]([C@@H]3[C@H](C2)OC(=O)C)C(=O)OC)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
