3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 58 0 1 0 0 0 0 0999 V2000
-5.6989 -0.5044 -2.3419 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2087 0.2523 -0.4680 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1855 -0.0633 0.6869 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3245 -0.8167 -0.7479 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6365 -1.4953 0.4472 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6769 -2.2193 -0.8507 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7220 1.6921 -0.3286 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0465 0.9965 0.6566 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7302 -2.5503 0.2949 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5654 2.6837 -0.4459 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7843 0.0218 2.1121 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2400 2.2306 0.1289 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9843 -0.5302 -2.1241 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4705 -0.8347 0.2807 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2678 0.5897 1.2884 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2436 -0.0156 0.2852 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8280 3.2917 0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6320 -0.4073 0.8394 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5628 -0.9259 -0.2763 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5252 -1.4768 1.9328 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8168 0.0813 -1.3921 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6042 0.2460 -1.3923 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0294 -1.8178 1.2550 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0632 -1.5130 -0.4863 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1080 -2.2888 -1.7883 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4528 -2.9932 -0.9103 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2389 1.8368 0.6256 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4535 1.9386 -1.1044 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2611 -3.5219 0.0969 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2868 -2.6681 1.2300 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8672 3.6281 0.0234 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4099 2.8986 -1.5117 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1857 1.0148 2.3379 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0243 -0.1842 2.8754 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5757 -0.7028 2.2910 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6506 -1.3500 -2.4186 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5892 0.3818 -2.1072 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2322 -0.4220 -2.9136 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8822 0.1649 0.4495 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2972 -1.4630 -0.0743 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1779 -1.2515 1.2434 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7377 1.4492 1.7816 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0865 -0.1055 2.1133 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8286 -0.8996 -0.2013 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3789 0.7222 -0.5129 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5800 4.1371 0.6727 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8301 2.9502 0.2877 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8891 3.6587 -1.0082 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0925 0.4856 1.2816 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1508 -1.8455 -0.7128 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5294 -1.2178 0.1553 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0009 -2.3663 1.5676 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5192 -1.7854 2.2744 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9883 -1.0985 2.8078 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8998 0.3426 -1.9251 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2786 0.9922 -0.9988 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8520 0.1592 -3.0360 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 57 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 7 1 0 0 0 0
2 22 1 0 0 0 0
3 5 1 0 0 0 0
3 8 1 0 0 0 0
3 11 1 0 0 0 0
4 6 1 0 0 0 0
4 13 1 0 0 0 0
4 14 1 0 0 0 0
5 9 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 9 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 10 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 12 2 0 0 0 0
8 15 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 12 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 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 16 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 18 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
18 49 1 0 0 0 0
19 21 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S)-5-[(4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentan-1-ol
4.2 InChl
InChI=1S/C20H36O/c1-15(11-14-21)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h15,18,21H,6-14H2,1-5H3/t15-,18-,20+/m0/s1
4.3 InChlKey
XKPWXFGNKDNUCP-ZAAXVRCTSA-N
4.4 Canonical SMILES
CC1=C([C@]2(CCCC([C@@H]2CC1)(C)C)C)CC[C@H](C)CCO
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
