3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 63 0 1 0 0 0 0 0999 V2000
4.4786 0.6428 0.4051 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3356 -0.1001 0.3001 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9978 2.3742 -1.3453 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1561 3.3663 0.9902 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5402 0.5586 2.1584 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6351 -0.5183 -0.7946 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9431 -1.0223 0.5372 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5149 -2.5440 0.6114 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3559 0.8782 -0.4657 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6803 -1.5735 -1.2614 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6526 -3.4332 0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8793 -0.0068 1.0324 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1354 -2.9948 -1.3201 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6284 -0.3006 -1.9555 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4557 1.8351 0.3205 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1975 -2.9228 -0.0944 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3237 -2.9425 2.1000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3501 1.4164 0.9621 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9152 1.5592 -1.7346 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8652 3.2823 0.4226 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4710 0.2122 0.9899 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6205 0.0587 0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8616 0.3087 0.5096 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0295 0.1790 -0.3350 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2754 0.4275 0.0964 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4418 0.2980 -0.7486 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6886 0.5454 -0.3211 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9008 0.4166 -1.1842 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7518 -0.9590 1.2856 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0732 -1.3185 -2.2522 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5441 -1.5743 -0.5852 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5072 -3.4130 0.7439 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3327 -4.4819 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7002 -0.2325 2.0913 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9358 -3.6689 -1.6482 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3364 -3.0808 -2.0632 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9476 0.5351 -1.7716 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0231 -1.1793 -2.1656 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1500 -0.0727 -2.8923 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6749 -2.4851 0.3969 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0417 -4.0087 -0.0570 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1728 -2.6494 -1.1470 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4702 -2.4265 2.5519 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2129 -2.7063 2.6952 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1406 -4.0191 2.1991 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7505 2.1408 1.5096 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3268 0.8285 -2.4349 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1622 2.1519 -2.2649 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9757 1.4730 0.5006 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8617 3.7664 -0.5588 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1825 3.8517 1.0631 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3412 2.8022 -2.1480 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3938 4.3084 1.0279 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4246 -0.2575 -0.9485 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0310 0.6239 1.5361 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8632 -0.1358 -1.3630 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4420 0.7422 1.1242 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2806 -0.0155 -1.7771 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8605 0.8597 0.7055 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4191 1.3784 -1.2440 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5879 -0.3182 -0.7537 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6544 0.0980 -2.2019 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 49 1 0 0 0 0
2 12 1 0 0 0 0
2 21 1 0 0 0 0
3 19 1 0 0 0 0
3 52 1 0 0 0 0
4 20 1 0 0 0 0
4 53 1 0 0 0 0
5 21 2 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 14 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 29 1 0 0 0 0
8 11 1 0 0 0 0
8 16 1 0 0 0 0
8 17 1 0 0 0 0
9 15 1 0 0 0 0
9 19 1 0 0 0 0
10 13 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 13 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 18 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 18 2 0 0 0 0
15 20 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
22 54 1 0 0 0 0
23 24 1 0 0 0 0
23 55 1 0 0 0 0
24 25 2 0 0 0 0
24 56 1 0 0 0 0
25 26 1 0 0 0 0
25 57 1 0 0 0 0
26 27 2 0 0 0 0
26 58 1 0 0 0 0
27 28 1 0 0 0 0
27 59 1 0 0 0 0
28 60 1 0 0 0 0
28 61 1 0 0 0 0
28 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,4S,4aS,8aS)-4-hydroxy-3,4-bis(hydroxymethyl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-1-yl] (2E,4E,6E)-octa-2,4,6-trienoate
4.2 InChl
InChI=1S/C23H34O5/c1-5-6-7-8-9-11-19(26)28-18-14-17(15-24)23(27,16-25)22(4)13-10-12-21(2,3)20(18)22/h5-9,11,14,18,20,24-25,27H,10,12-13,15-16H2,1-4H3/b6-5+,8-7+,11-9+/t18-,20+,22+,23-/m1/s1
4.3 InChlKey
VYUGROORELIDOB-MOHQOPMHSA-N
4.4 Canonical SMILES
CC=CC=CC=CC(=O)OC1C=C(C(C2(C1C(CCC2)(C)C)C)(CO)O)CO
4.5 lsomeric SMILES
C/C=C/C=C/C=C/C(=O)O[C@@H]1C=C([C@@]([C@@]2([C@@H]1C(CCC2)(C)C)C)(CO)O)CO
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
