3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
80 83 0 1 0 0 0 0 0999 V2000
6.8267 -2.4117 0.9219 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9258 -2.3016 -1.0057 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0676 1.1760 2.3685 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2467 0.0059 0.3462 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2293 -0.0785 -0.4128 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4103 0.0545 -0.7264 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4134 0.1141 0.6003 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8916 0.3093 -0.4217 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8133 -0.5027 -0.2744 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8892 0.0564 0.4060 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8409 -0.4057 0.1589 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1973 -1.4156 0.9638 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2732 -1.5146 -1.0043 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6210 0.1172 0.4251 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4643 1.4318 -1.4287 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6268 0.2701 -0.4303 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6077 -1.8972 0.3870 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4196 1.5436 1.1902 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7004 -1.8355 -0.4424 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5439 -1.9101 1.4796 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6398 -1.9203 -1.5347 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9790 1.6642 -1.1226 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4202 1.0334 1.4933 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1293 1.7827 -2.0901 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2625 0.9262 -1.5885 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9433 1.1161 1.5022 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0422 2.1425 1.4571 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7089 -0.7213 -1.5273 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6067 0.4512 0.6430 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5934 0.5214 -0.8219 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7458 -0.5022 1.4195 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1463 2.7003 -0.9307 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0907 -0.6506 -1.5127 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1507 -0.5400 1.4495 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8159 -0.4379 -1.2277 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7701 -0.8825 0.9684 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8305 -2.1281 0.2131 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4886 -1.4500 1.7994 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9866 -2.2433 -0.2344 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5360 -1.6218 -1.8093 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6081 -0.8763 0.8838 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6749 0.8502 1.2245 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2285 1.4396 -2.2119 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7393 2.2204 -0.7201 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7156 1.2198 -0.9490 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5881 -0.4951 -1.2158 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2939 -2.6051 -0.3924 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9741 1.5350 2.1363 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9542 2.2403 0.5375 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4347 -2.5351 0.3611 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8752 -1.3269 2.3458 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4275 -2.9335 1.8591 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9229 -1.3180 -2.4049 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5858 -2.9505 -1.9099 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4908 2.0632 1.1332 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5789 0.9941 2.1930 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3012 0.8435 2.1030 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9495 1.1038 -2.9335 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1984 2.7918 -2.5140 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1370 1.9618 -1.2663 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4690 0.7168 -2.3149 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1897 0.8781 -2.1561 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0603 2.6834 2.4104 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7784 2.8779 0.6898 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0004 0.2257 -1.9923 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6376 -1.2437 -1.2696 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1944 -1.3245 -2.2837 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6414 1.4693 0.2446 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2133 0.4932 1.6579 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6479 0.1197 0.7427 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1371 0.5598 -1.8102 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6792 1.5440 -0.4452 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6214 0.1712 -0.9781 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2773 -1.1128 2.1994 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7118 -0.9623 1.1813 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9568 0.4846 1.8445 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6445 -3.3012 1.2698 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3690 2.7270 -0.1786 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2856 3.6254 -1.4829 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7877 -3.2187 -1.2977 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 77 1 0 0 0 0
2 19 1 0 0 0 0
2 80 1 0 0 0 0
3 26 2 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 12 1 0 0 0 0
4 23 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 13 1 0 0 0 0
5 25 1 0 0 0 0
6 9 1 0 0 0 0
6 15 1 0 0 0 0
6 33 1 0 0 0 0
7 11 1 0 0 0 0
7 18 1 0 0 0 0
7 34 1 0 0 0 0
8 14 1 0 0 0 0
8 22 1 0 0 0 0
8 35 1 0 0 0 0
9 17 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 16 1 0 0 0 0
10 26 1 0 0 0 0
10 36 1 0 0 0 0
11 19 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 20 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 21 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 16 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 24 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 20 1 0 0 0 0
17 47 1 0 0 0 0
18 27 1 0 0 0 0
18 48 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
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
22 24 1 0 0 0 0
22 32 2 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
26 27 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
28 65 1 0 0 0 0
28 66 1 0 0 0 0
28 67 1 0 0 0 0
29 68 1 0 0 0 0
29 69 1 0 0 0 0
29 70 1 0 0 0 0
30 71 1 0 0 0 0
30 72 1 0 0 0 0
30 73 1 0 0 0 0
31 74 1 0 0 0 0
31 75 1 0 0 0 0
31 76 1 0 0 0 0
32 78 1 0 0 0 0
32 79 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,4aR,6S,8aS)-1-[2-[(1S,4aR,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-6-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one
4.2 InChl
InChI=1S/C29H48O3/c1-18-8-12-22-26(2,3)24(31)14-16-28(22,6)19(18)9-10-20-21(30)11-13-23-27(4,5)25(32)15-17-29(20,23)7/h19-20,22-25,31-32H,1,8-17H2,2-7H3/t19-,20-,22-,23-,24-,25-,28+,29+/m0/s1
4.3 InChlKey
DVVFWIFZKRQOJA-YNGDVNFKSA-N
4.4 Canonical SMILES
CC1(C2CCC(=C)C(C2(CCC1O)C)CCC3C(=O)CCC4C3(CCC(C4(C)C)O)C)C
4.5 lsomeric SMILES
C[C@]12CC[C@@H](C([C@@H]1CCC(=C)[C@@H]2CC[C@H]3C(=O)CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)(C)C)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
