3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 55 0 1 0 0 0 0 0999 V2000
-1.9532 0.2151 1.6979 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7799 0.6521 -0.0214 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9072 -0.4729 1.7842 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5555 0.2793 -0.4201 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7980 -0.3053 0.3664 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1115 0.5571 0.3596 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2923 -0.5803 0.0075 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3591 1.7604 -0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0155 -1.7995 0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7660 2.0275 0.7004 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6247 2.6049 -0.1246 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7085 0.2182 -1.9615 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7677 -2.6323 0.3410 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5345 -2.0561 -0.3089 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0531 -0.0362 -0.5041 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9147 0.4904 -0.9528 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0685 0.0575 1.4757 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2179 -0.3660 0.4227 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2361 -2.8237 -1.0968 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5243 0.1704 -0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8178 0.8156 -1.1849 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7793 0.0597 0.6952 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2478 1.1643 -1.2465 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4856 -0.2924 1.4245 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2570 -0.5222 1.1051 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0016 1.8083 1.0322 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5997 2.2489 -0.6245 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8376 -2.2126 0.6278 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2981 -1.9300 -1.0152 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6522 2.6637 0.5802 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4848 2.0979 1.7604 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9259 2.7110 -1.1715 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4081 3.6197 0.2311 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9395 -0.7861 -2.3261 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7813 0.5300 -2.4558 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4784 0.8873 -2.3424 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6083 -2.6648 1.4264 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9459 -3.6667 0.0232 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2486 -0.3614 -1.5318 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0079 1.0547 -0.5550 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1403 -0.5416 -1.2388 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4109 0.9712 -1.7899 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8765 1.0068 -0.8430 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4810 -0.9310 1.2505 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9199 0.7381 1.5968 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5580 -0.0018 2.4435 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2996 -1.4503 0.5566 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1304 -2.4680 -1.5908 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0152 -3.8659 -1.2707 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6012 -0.1418 2.3291 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1197 1.0665 -1.9698 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4068 2.2455 -1.2847 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7533 0.6834 -2.0885 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 50 1 0 0 0 0
2 22 1 0 0 0 0
2 23 1 0 0 0 0
3 22 2 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 12 1 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 24 1 0 0 0 0
6 10 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
7 25 1 0 0 0 0
8 11 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 13 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 11 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 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 14 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 19 2 0 0 0 0
15 18 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 20 1 0 0 0 0
18 47 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
21 51 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(1R)-2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-hydroxyethyl]-2H-furan-5-one
4.2 InChl
InChI=1S/C20H30O3/c1-13-6-7-17-19(2,3)9-5-10-20(17,4)15(13)12-16(21)14-8-11-23-18(14)22/h8,15-17,21H,1,5-7,9-12H2,2-4H3/t15-,16+,17-,20+/m0/s1
4.3 InChlKey
NNNUJNWMFLYQTF-PFRQMTDMSA-N
4.4 Canonical SMILES
CC1(CCCC2(C1CCC(=C)C2CC(C3=CCOC3=O)O)C)C
4.5 lsomeric SMILES
C[C@]12CCCC([C@@H]1CCC(=C)[C@@H]2C[C@H](C3=CCOC3=O)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
