3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 61 0 1 0 0 0 0 0999 V2000
0.8460 0.2998 0.2676 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0153 -2.2828 -0.9019 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4974 -2.9009 0.4555 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3099 1.9088 -0.9864 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1476 2.8270 -0.8651 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0433 -0.6343 0.9101 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2512 -2.0923 0.4961 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7030 -2.4747 0.7698 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4577 -0.2178 0.4733 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6356 -1.3670 0.3622 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1548 -0.0668 0.1463 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0603 -0.4398 2.4336 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0538 0.9146 -0.2364 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7485 1.2382 0.8371 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0159 -1.6438 0.2226 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4086 0.6122 -0.3774 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8152 2.3554 -0.5412 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9198 -0.6490 -0.1531 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1214 1.6466 0.3824 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1133 1.8330 -0.7798 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2873 1.5029 1.0425 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6423 1.9007 0.4958 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3069 0.8656 2.4081 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3593 0.7764 -0.2636 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5819 0.2980 -1.4585 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0219 -0.9101 -1.6575 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1220 -1.9776 -0.6005 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2553 -1.3223 -2.8817 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4198 -2.7794 1.0255 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9517 -3.3883 0.2161 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8490 -2.6779 1.8367 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2038 -0.8855 0.9222 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5546 -0.3172 -0.6161 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0832 0.6169 2.7183 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9979 -0.8433 2.8297 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7584 -0.9405 2.9612 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0304 1.9107 0.3519 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6574 1.4349 1.9080 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1701 2.4968 -1.4119 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4465 2.9099 0.3254 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1342 -3.2284 -1.0949 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9787 -0.8537 -0.2655 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1566 2.0901 -0.6118 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3545 3.7858 -1.1266 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4594 -2.9056 0.3129 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5185 2.7625 -0.1741 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2801 2.2561 1.3147 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3572 0.4301 2.7247 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0420 0.0538 2.4313 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5991 1.6078 3.1585 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3173 1.1673 -0.6300 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6253 -0.0289 0.4260 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4747 1.0358 -2.2530 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9011 -2.6988 -0.8676 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1719 -2.5200 -0.5273 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3218 -1.6022 0.4046 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2222 -1.5732 -2.6204 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2261 -0.5203 -3.6266 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7223 -2.1956 -3.3481 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 11 1 0 0 0 0
2 7 1 0 0 0 0
2 41 1 0 0 0 0
3 15 1 0 0 0 0
3 45 1 0 0 0 0
4 20 2 0 0 0 0
5 17 1 0 0 0 0
5 20 1 0 0 0 0
5 44 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
7 8 1 0 0 0 0
7 29 1 0 0 0 0
8 10 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 14 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 11 1 0 0 0 0
10 15 2 0 0 0 0
11 13 2 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 16 1 0 0 0 0
13 17 1 0 0 0 0
14 19 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 18 1 0 0 0 0
16 18 2 0 0 0 0
16 20 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 42 1 0 0 0 0
19 21 2 3 0 0 0
19 43 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
24 25 1 0 0 0 0
24 51 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 28 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
27 56 1 0 0 0 0
28 57 1 0 0 0 0
28 58 1 0 0 0 0
28 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3S)-2-(4,8-dimethylnona-3,7-dienyl)-3,5-dihydroxy-2-methyl-3,4,8,9-tetrahydropyrano[2,3-e]isoindol-7-one
4.2 InChl
InChI=1S/C23H31NO4/c1-14(2)7-5-8-15(3)9-6-10-23(4)20(26)12-17-19(25)11-16-18(21(17)28-23)13-24-22(16)27/h7,9,11,20,25-26H,5-6,8,10,12-13H2,1-4H3,(H,24,27)/t20-,23-/m0/s1
4.3 InChlKey
XGUHYRYUXUVLOK-REWPJTCUSA-N
4.4 Canonical SMILES
CC(=CCCC(=CCC[C@]1([C@H](CC2=C(C=C3C(=C2O1)CNC3=O)O)O)C)C)C
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
