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
3.0087 -2.4192 -0.7740 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7223 -2.4636 -0.8463 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9648 2.5621 1.2550 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6044 0.3805 0.3050 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8672 -0.2790 -0.3736 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7020 -0.3974 -0.1546 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2389 0.5039 -0.1479 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9115 -1.8086 -0.1003 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6517 -1.9490 -0.0276 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4767 1.8664 -0.1747 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0145 2.0539 -0.0748 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6493 -2.4948 -0.6191 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7383 2.4762 -0.7871 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7146 0.3877 1.8489 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0141 0.1752 0.4238 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0278 -0.0023 1.0777 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1546 0.2775 -1.3893 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8994 -2.5187 1.3749 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2042 -0.2435 -0.4315 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5074 0.2969 0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0151 1.5915 -0.3181 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2187 -0.4336 0.9943 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4364 2.4379 -1.1787 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6817 -0.1967 -1.4575 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7599 -0.2093 -1.2402 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0418 -2.0094 0.9670 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1462 2.5003 0.6590 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3068 1.9649 -0.9370 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8599 2.5712 -0.5447 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6190 -2.4067 -1.7154 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7185 -3.5790 -0.4535 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7990 2.1972 -1.8462 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6361 3.5684 -0.7621 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0427 -0.5679 2.2563 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2373 0.6415 2.3246 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4244 1.1287 2.2153 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1620 -0.1293 1.4649 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9767 1.2698 0.4431 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9317 0.5995 1.2308 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3576 -1.0389 0.9570 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4415 0.0507 1.9979 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0810 0.8589 -1.3034 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6581 0.5881 -2.3152 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4624 -0.7632 -1.5077 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8929 -2.2574 1.7523 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1540 -2.2165 2.1082 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8895 -3.6158 1.3440 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0215 -3.3597 -0.5273 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3618 -1.3199 -0.4217 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0683 0.0307 -1.4835 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6712 -3.4348 -0.8346 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8610 3.5274 1.2018 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9709 1.8997 0.1034 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8706 -1.4042 1.3342 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1626 -0.0850 1.4020 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9226 3.3773 -1.4222 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4830 2.2396 -1.6537 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 48 1 0 0 0 0
2 9 1 0 0 0 0
2 51 1 0 0 0 0
3 11 1 0 0 0 0
3 52 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 14 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 24 1 0 0 0 0
6 9 1 0 0 0 0
6 15 1 0 0 0 0
6 25 1 0 0 0 0
7 11 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
8 12 1 0 0 0 0
8 26 1 0 0 0 0
9 12 1 0 0 0 0
9 18 1 0 0 0 0
10 13 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 13 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 19 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 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 49 1 0 0 0 0
19 50 1 0 0 0 0
20 21 1 0 0 0 0
20 22 2 0 0 0 0
21 23 2 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
23 56 1 0 0 0 0
23 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,3S,4S,4aR,7R,8aS)-3,4a,8,8-tetramethyl-4-(3-methylidenepent-4-enyl)-2,4,5,6,7,8a-hexahydro-1H-naphthalene-1,3,7-triol
4.2 InChl
InChI=1S/C20H34O3/c1-7-13(2)8-9-15-19(5)11-10-16(22)18(3,4)17(19)14(21)12-20(15,6)23/h7,14-17,21-23H,1-2,8-12H2,3-6H3/t14-,15+,16-,17-,19+,20+/m1/s1
4.3 InChlKey
ZDYZMUZRWQHEKF-SCNSOLTMSA-N
4.4 Canonical SMILES
C[C@@]12CC[C@H](C([C@H]1[C@@H](C[C@]([C@H]2CCC(=C)C=C)(C)O)O)(C)C)O
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
