3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 58 0 1 0 0 0 0 0999 V2000
-1.2001 0.8934 2.0508 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9622 0.2656 1.7976 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7459 0.3898 -0.3477 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8289 0.1588 -0.2332 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3780 1.5044 0.2996 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6475 0.0922 0.9483 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7856 1.9574 -0.6220 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3852 -0.3875 -1.5703 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4677 -1.0484 0.4905 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6430 2.4896 -0.5947 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1218 0.5266 0.6704 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8751 -0.0337 -1.7816 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0146 -0.9263 0.4940 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8857 1.5498 0.3042 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7212 -0.1952 -0.5298 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1259 -2.3904 -0.1628 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5100 0.4040 1.0543 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6642 -1.3640 1.4576 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6629 -0.2197 -2.9182 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0201 -2.6364 -1.3740 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2614 -3.5247 0.8484 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6365 2.4948 -0.2813 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2139 0.1037 -1.2586 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0593 1.6624 1.3364 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3375 2.4952 0.1548 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2583 2.2262 -1.5702 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3755 -1.4583 -1.3602 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1523 -1.0255 1.5375 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0509 2.4946 -1.6132 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6840 3.5147 -0.2120 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1831 1.6083 0.5169 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2968 -0.6749 -2.5663 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9754 0.9937 -2.1508 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4444 -0.9774 -0.5116 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4638 -1.7333 1.0839 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7339 0.1820 -0.7208 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8555 -1.2605 -0.3045 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0921 -2.4083 -0.4924 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6048 0.4356 0.9998 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2450 0.4815 2.1161 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7312 -1.6359 1.9454 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8897 -2.0929 0.6772 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4083 -1.4992 2.2514 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5140 0.8312 -3.1807 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2446 -0.6785 -3.7264 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3069 -0.7189 -2.9278 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3773 0.5068 2.3932 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5917 -3.4554 -1.9661 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0908 -1.7812 -2.0500 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0270 -2.9745 -1.1049 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6322 -3.3672 1.7284 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9541 -4.4737 0.3946 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2922 -3.6516 1.1939 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1992 3.3290 -0.8175 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7201 2.4592 -0.2331 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8556 0.5818 1.5797 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 47 1 0 0 0 0
2 11 1 0 0 0 0
2 56 1 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
4 5 1 0 0 0 0
4 9 1 0 0 0 0
4 23 1 0 0 0 0
5 10 1 0 0 0 0
5 14 1 0 0 0 0
5 24 1 0 0 0 0
6 11 1 0 0 0 0
6 18 1 0 0 0 0
7 10 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 12 1 0 0 0 0
8 19 1 0 0 0 0
8 27 1 0 0 0 0
9 13 1 0 0 0 0
9 16 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 15 1 0 0 0 0
11 31 1 0 0 0 0
12 15 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 17 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 17 1 0 0 0 0
14 22 2 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 20 1 0 0 0 0
16 21 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 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 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1'R,2'R,3R,3aR,4R,5'R,7aS)-1',5'-dimethyl-7-methylidene-4-propan-2-ylspiro[2,3a,4,5,6,7a-hexahydro-1H-indene-3,6'-cyclohexane]-1',2'-diol
4.2 InChl
InChI=1S/C20H34O2/c1-12(2)15-8-6-13(3)16-10-11-20(18(15)16)14(4)7-9-17(21)19(20,5)22/h12,14-18,21-22H,3,6-11H2,1-2,4-5H3/t14-,15-,16-,17-,18-,19+,20-/m1/s1
4.3 InChlKey
LLMSCRZKAZKYED-AIFSHUDHSA-N
4.4 Canonical SMILES
CC1CCC(C(C12CCC3C2C(CCC3=C)C(C)C)(C)O)O
4.5 lsomeric SMILES
C[C@@H]1CC[C@H]([C@]([C@]12CC[C@H]3[C@H]2[C@H](CCC3=C)C(C)C)(C)O)O
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
