3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 55 0 1 0 0 0 0 0999 V2000
2.0564 3.4657 -0.0365 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8072 -0.1560 -1.4642 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0429 -0.3070 -0.2660 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0567 0.0340 0.8299 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4679 -0.6356 0.6239 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0920 -1.8506 -0.5385 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2901 -2.1365 0.2733 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3040 -2.4033 -0.8543 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4370 0.1674 0.2275 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2150 1.5420 1.1096 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1826 0.4108 -1.6192 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3137 0.1508 -0.3876 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2607 -0.6004 1.9618 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7463 -2.6713 0.5875 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5035 -0.1900 -0.7960 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1233 2.2487 0.1328 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1459 1.4676 -0.5975 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4265 -0.5591 -1.1158 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9231 0.3035 -0.4277 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0011 1.8363 -0.4310 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4061 -0.3573 0.8446 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8835 0.2402 1.9433 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6554 -0.3856 1.7650 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6821 -2.0483 -1.4429 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9512 -2.6782 1.1664 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2512 -2.6005 0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6776 -1.9718 -1.7893 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2446 -3.4848 -1.0294 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4402 1.2522 0.3600 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6683 -0.2578 1.2100 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6468 1.6916 2.1066 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2556 2.0624 1.1178 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4307 0.0051 -2.4301 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0140 1.4862 -1.5534 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2030 0.2827 -1.9834 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5295 0.4174 2.2646 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6778 -1.0435 2.7777 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1958 -1.1684 1.8856 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8196 -2.4872 0.6750 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6355 -3.7440 0.3918 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2970 -2.4680 1.5637 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5690 -1.2675 -0.9735 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2943 0.2448 -1.7781 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7675 2.0187 -1.2956 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0445 0.1318 -1.7002 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0250 -1.2991 -1.8142 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0927 -1.0629 -0.4084 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6390 2.2388 -1.3844 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4198 2.2929 0.3757 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0402 2.1750 -0.3390 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3687 -1.4462 0.8576 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7441 -1.1252 -1.5178 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2033 -0.3568 2.7909 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9685 1.3164 2.0316 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 19 1 0 0 0 0
2 52 1 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 9 1 0 0 0 0
3 11 1 0 0 0 0
4 5 1 0 0 0 0
4 10 1 0 0 0 0
4 23 1 0 0 0 0
5 7 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
6 8 1 0 0 0 0
6 14 1 0 0 0 0
6 24 1 0 0 0 0
7 8 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 15 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 16 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 17 2 0 0 0 0
12 18 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 19 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 17 1 0 0 0 0
17 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 22 2 0 0 0 0
21 51 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8-(3-hydroxy-3-methylpent-4-enyl)-4,4a,7,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one
4.2 InChl
InChI=1S/C20H32O2/c1-7-18(4,22)10-11-20(6)14(2)8-9-19(5)15(3)12-16(21)13-17(19)20/h7,12,14,17,22H,1,8-11,13H2,2-6H3
4.3 InChlKey
KARUSPOBGJZEMI-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1CCC2(C(C1(C)CCC(C)(C=C)O)CC(=O)C=C2C)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
