3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 72 0 1 0 0 0 0 0999 V2000
-1.4937 4.6677 -0.0743 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.7096 -0.8122 2.4126 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8025 3.2336 -0.4416 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0808 4.3673 -0.2948 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2882 4.9257 1.3387 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0881 5.6418 -1.0699 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3120 -1.3285 -1.0232 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2474 -1.8098 0.6552 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3340 -1.7293 -0.8807 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0332 -3.3047 0.2200 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7644 -1.5239 0.5252 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7797 -1.1620 -1.0642 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1613 -3.2204 -1.2134 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6894 -3.6387 -1.1363 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5521 -0.8169 -0.2200 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6603 -1.5438 0.1334 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2791 -1.6243 2.1028 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5543 -1.2210 1.5716 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4355 -3.7494 0.1769 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2532 0.6167 0.1923 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4504 -1.6782 -2.3530 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7125 0.3835 -1.1845 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0291 -1.1384 1.4416 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0332 1.6555 -0.6395 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5699 1.4818 -0.6012 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5934 3.0710 -0.2304 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2037 1.6248 0.7889 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7342 1.5155 0.7576 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2407 0.1943 0.2360 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9673 -1.0909 0.7620 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0629 -0.0040 -0.8488 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6417 -1.9830 -0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7162 -1.1732 -1.5963 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5299 -3.9389 0.9699 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5091 -3.4371 -2.2288 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7555 -3.8404 -0.5305 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6226 -4.7184 -1.3206 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1359 -3.1534 -1.9500 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6214 -1.0156 -0.0911 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3545 -0.9484 -1.2884 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8372 -2.6251 0.1716 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6369 -1.0499 0.0580 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3737 -1.6597 2.1444 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0232 -0.6824 2.5699 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0894 -2.4260 2.7550 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1794 -1.0898 2.5790 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0020 -3.2129 -0.5906 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5020 -4.8180 -0.0572 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9326 -3.6029 1.1397 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8151 0.8200 0.0719 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4866 0.7969 1.2448 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8178 -1.4936 -3.2283 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4101 -1.1772 -2.5260 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6597 -2.7519 -2.3015 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1252 0.6826 -2.0605 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2564 0.8556 -0.3092 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7146 0.8130 -1.2989 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7216 1.5155 -1.6846 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8344 0.5171 -1.0463 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0124 2.2389 -1.2624 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8116 3.2541 0.8271 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1298 3.8162 -0.8286 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7998 0.8602 1.4621 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9463 2.5982 1.2201 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1439 2.3314 0.1490 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1225 1.6566 1.7740 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3548 -1.3409 1.6165 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5323 0.6563 -1.5636 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6829 5.1276 -0.1176 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7398 -3.0587 -0.0418 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
1 5 2 0 0 0 0
1 6 2 0 0 0 0
2 23 2 0 0 0 0
3 26 1 0 0 0 0
4 69 1 0 0 0 0
7 31 1 0 0 0 0
7 32 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 15 1 0 0 0 0
8 17 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
9 33 1 0 0 0 0
10 14 1 0 0 0 0
10 19 1 0 0 0 0
10 34 1 0 0 0 0
11 18 2 0 0 0 0
12 16 1 0 0 0 0
12 21 1 0 0 0 0
12 22 1 0 0 0 0
13 14 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
15 20 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 23 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 23 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
19 49 1 0 0 0 0
20 24 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
24 58 1 0 0 0 0
25 27 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
27 28 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
28 29 1 0 0 0 0
28 65 1 0 0 0 0
28 66 1 0 0 0 0
29 30 1 0 0 0 0
29 31 2 0 0 0 0
30 32 2 0 0 0 0
30 67 1 0 0 0 0
31 68 1 0 0 0 0
32 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2S)-2-[2-[(1R,2R,4aS)-1,2,5,5-tetramethyl-7-oxo-3,4,4a,6-tetrahydro-2H-naphthalen-1-yl]ethyl]-5-(furan-3-yl)pentyl] hydrogen sulfate
4.2 InChl
InChI=1S/C25H38O6S/c1-18-8-9-22-23(14-21(26)15-24(22,2)3)25(18,4)12-10-19(17-31-32(27,28)29)6-5-7-20-11-13-30-16-20/h11,13-14,16,18-19,22H,5-10,12,15,17H2,1-4H3,(H,27,28,29)/t18-,19+,22-,25-/m1/s1
4.3 InChlKey
HXZXVJCOLAWFQO-YBWLXYFRSA-N
4.4 Canonical SMILES
C[C@@H]1CC[C@@H]2C(=CC(=O)CC2(C)C)[C@]1(C)CC[C@H](CCCC3=COC=C3)COS(=O)(=O)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
