3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
87 90 0 1 0 0 0 0 0999 V2000
-3.9629 0.7576 0.4262 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4370 1.8548 -0.5054 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2295 3.2227 2.0433 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2112 3.7453 -0.2037 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3525 -1.6785 1.1825 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8462 -1.8042 0.1269 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4607 -0.7760 0.5814 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3802 -0.3420 -0.1820 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6518 -0.9369 1.5336 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7233 -0.2356 -1.0225 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1957 -2.9418 1.4724 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9675 0.6336 0.3007 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2357 0.5981 -0.6569 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0133 -2.6435 0.7025 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5552 -2.4128 1.9800 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7978 -1.2091 -0.4068 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9935 -0.6094 0.8857 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1447 -1.1587 2.5724 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2671 -2.6330 -0.1706 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3568 -2.5209 -1.1645 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2608 1.2226 -0.8846 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5382 -0.4753 -2.5372 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2578 -1.4715 -0.3496 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1206 -0.7250 1.9147 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0885 -1.3022 -1.1807 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0218 -0.5308 -1.2510 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3340 0.7908 -0.9618 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5254 1.5437 0.5694 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2099 1.9991 -1.2293 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1658 -2.3909 -2.2095 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1092 -0.4601 -0.9614 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0244 2.9628 0.7178 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5315 3.2921 -0.7649 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5715 2.0973 -2.7140 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7058 4.5377 2.3467 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7186 -1.1821 -0.3931 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6438 0.0086 0.8102 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5112 -0.2726 2.3963 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7265 -3.6120 2.2003 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3941 -3.5314 0.5745 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6796 1.1356 1.2315 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7306 1.2646 -0.1539 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1137 0.2991 -1.6509 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5915 1.6276 -0.7518 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6899 -3.6801 0.8592 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3179 -2.2653 1.6833 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3612 -3.0523 1.6079 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5949 -2.4662 3.0746 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0481 -0.8925 0.6092 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6748 -0.2064 2.5238 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8039 -1.8876 3.0542 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6718 -1.0044 3.2845 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0323 -3.2316 0.3435 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0495 -3.1616 -1.1024 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0858 -3.4956 -0.9440 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1602 -2.7566 -1.8574 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3732 -1.9422 -1.7338 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5586 1.9447 -1.3162 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1767 1.3612 -1.4712 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7222 0.1353 -2.9370 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3266 -1.5088 -2.7979 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4309 -0.1819 -3.1020 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8489 -2.3650 -0.1182 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3846 -1.8291 -0.8931 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9299 -0.0703 2.7730 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2487 -1.7475 2.2821 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0762 -0.3953 1.4920 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9639 -0.8175 -2.3054 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0783 -0.5308 -0.9619 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4092 0.8555 -1.5482 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2959 0.9326 1.0373 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6222 1.5350 1.1817 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2682 -3.3746 -1.7399 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3133 -2.4092 -2.8890 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0519 -2.2630 -2.8435 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0311 -0.5411 -1.5285 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0702 0.3170 -0.2086 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3754 3.2941 0.3196 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5651 3.4381 -1.2584 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1623 4.1625 -0.9801 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1898 2.9820 -2.9068 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6770 2.1629 -3.3421 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1673 1.2382 -3.0410 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9839 2.6399 -0.6796 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8268 4.6138 3.4306 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9792 5.2882 2.0209 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6769 4.7076 1.8721 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 27 1 0 0 0 0
2 29 1 0 0 0 0
2 84 1 0 0 0 0
3 32 1 0 0 0 0
3 35 1 0 0 0 0
4 32 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 18 1 0 0 0 0
6 8 1 0 0 0 0
6 14 1 0 0 0 0
6 20 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 36 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 37 1 0 0 0 0
9 15 1 0 0 0 0
9 17 1 0 0 0 0
9 38 1 0 0 0 0
10 16 1 0 0 0 0
10 21 1 0 0 0 0
10 22 1 0 0 0 0
11 15 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 13 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 19 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
16 19 1 0 0 0 0
16 25 1 0 0 0 0
16 49 1 0 0 0 0
17 23 1 0 0 0 0
17 24 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
20 55 1 0 0 0 0
20 56 1 0 0 0 0
20 57 1 0 0 0 0
21 28 1 0 0 0 0
21 58 1 0 0 0 0
21 59 1 0 0 0 0
22 60 1 0 0 0 0
22 61 1 0 0 0 0
22 62 1 0 0 0 0
23 26 1 0 0 0 0
23 63 1 0 0 0 0
23 64 1 0 0 0 0
24 65 1 0 0 0 0
24 66 1 0 0 0 0
24 67 1 0 0 0 0
25 30 1 0 0 0 0
25 31 2 0 0 0 0
26 27 1 0 0 0 0
26 68 1 0 0 0 0
26 69 1 0 0 0 0
27 29 1 0 0 0 0
27 70 1 0 0 0 0
28 32 1 0 0 0 0
28 71 1 0 0 0 0
28 72 1 0 0 0 0
29 33 1 0 0 0 0
29 34 1 0 0 0 0
30 73 1 0 0 0 0
30 74 1 0 0 0 0
30 75 1 0 0 0 0
31 76 1 0 0 0 0
31 77 1 0 0 0 0
33 78 1 0 0 0 0
33 79 1 0 0 0 0
33 80 1 0 0 0 0
34 81 1 0 0 0 0
34 82 1 0 0 0 0
34 83 1 0 0 0 0
35 85 1 0 0 0 0
35 86 1 0 0 0 0
35 87 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 3-[(3S,3aR,5aR,6S,7S,9aR,9bR)-3-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate
4.2 InChl
InChI=1S/C31H52O4/c1-20(2)21-12-18-30(7)24(28(21,5)16-15-26(32)34-9)11-10-22-23(13-17-29(22,30)6)31(8)19-14-25(35-31)27(3,4)33/h21-25,33H,1,10-19H2,2-9H3/t21-,22+,23-,24+,25-,28-,29+,30+,31-/m0/s1
4.3 InChlKey
TWFMQZXDUHCZFN-GVEJJQTFSA-N
4.4 Canonical SMILES
CC(=C)C1CCC2(C(C1(C)CCC(=O)OC)CCC3C2(CCC3C4(CCC(O4)C(C)(C)O)C)C)C
4.5 lsomeric SMILES
CC(=C)[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CCC(=O)OC)CC[C@H]3[C@]2(CC[C@@H]3[C@@]4(CC[C@H](O4)C(C)(C)O)C)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
