3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
80 84 0 1 0 0 0 0 0999 V2000
6.8707 0.9963 0.9197 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8164 2.5287 -1.4776 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4880 -0.9040 -0.2612 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7556 0.5521 -0.4397 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0053 -0.7701 0.3780 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1892 0.5025 -0.1611 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4287 -0.5686 0.4456 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3305 -1.9756 0.4827 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7706 0.3461 -0.3592 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3034 0.3256 -0.4191 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8235 -1.9537 0.1493 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0014 -0.5426 0.5229 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8945 -1.0982 -0.6048 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7514 -2.1396 0.3318 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3208 1.9229 0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2765 -2.0520 0.4420 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3449 1.5383 -0.9222 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3977 -1.3748 -1.7505 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4485 0.8822 0.9582 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0684 0.4161 -1.9501 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8453 1.9955 0.1107 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9557 -0.3470 1.8803 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8964 1.0873 0.7905 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1325 1.3756 -0.9460 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4401 -1.0896 -0.4672 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4383 1.1064 0.8411 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9658 -0.3369 0.7521 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6988 -0.9778 -0.7819 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4940 -1.5277 1.6201 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5896 -1.6157 -2.0339 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0149 1.9807 -0.2887 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8875 1.7176 2.1834 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1078 0.8218 0.8865 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1129 -0.3398 1.4781 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9415 -2.9794 0.2714 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2552 -1.8518 1.5657 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5994 0.8975 -1.3110 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2936 -2.7228 0.7696 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9941 -2.2619 -0.8853 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3858 -2.7845 1.1421 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5309 -2.6933 -0.5817 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9349 2.1365 1.0606 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9790 2.7428 -0.5842 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6901 -3.0612 0.3158 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5499 -1.7459 1.4572 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2009 -0.7099 -2.3778 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3735 -1.4571 -2.2252 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0293 -2.3770 -1.8418 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1473 1.0445 2.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2888 -0.6105 -2.2483 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2442 0.7632 -2.5796 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9306 1.0139 -2.2566 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2830 1.9904 -0.8934 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1397 2.9657 0.5323 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2607 -0.9486 2.4686 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6812 0.7046 2.0145 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9223 -0.4776 2.3741 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5368 0.6451 1.7235 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5203 2.1197 0.7892 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6841 2.1595 -1.4567 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8154 -2.1209 -0.4329 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8885 -0.6461 -1.3653 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0630 -0.3347 0.7217 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6917 -0.8905 1.6590 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0845 -0.9946 -2.7898 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5233 -1.6054 -2.2714 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9496 -2.6427 -2.1630 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7750 -1.1208 -0.6257 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3059 -1.9309 -1.1498 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6033 -0.2407 -1.5799 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5661 -1.4080 1.8150 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9687 -1.3615 2.5672 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3468 -2.5726 1.3294 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6564 3.0132 -0.2057 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7395 1.6211 -1.2840 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1097 2.0067 -0.2430 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5192 2.7438 2.2936 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9804 1.7438 2.2599 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5098 1.1366 3.0323 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1038 1.8843 1.2400 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 80 1 0 0 0 0
2 17 2 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 8 1 0 0 0 0
3 18 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 15 1 0 0 0 0
4 20 1 0 0 0 0
5 9 1 0 0 0 0
5 14 1 0 0 0 0
5 22 1 0 0 0 0
6 17 1 0 0 0 0
6 33 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 34 1 0 0 0 0
8 11 1 0 0 0 0
8 35 1 0 0 0 0
8 36 1 0 0 0 0
9 10 1 0 0 0 0
9 24 2 0 0 0 0
10 13 1 0 0 0 0
10 23 1 0 0 0 0
10 37 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 19 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 16 1 0 0 0 0
13 25 1 0 0 0 0
13 30 1 0 0 0 0
14 16 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 21 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 24 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 21 1 0 0 0 0
19 49 1 0 0 0 0
20 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 55 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
23 26 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
24 60 1 0 0 0 0
25 27 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
26 31 1 0 0 0 0
26 32 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
28 68 1 0 0 0 0
28 69 1 0 0 0 0
28 70 1 0 0 0 0
29 71 1 0 0 0 0
29 72 1 0 0 0 0
29 73 1 0 0 0 0
30 65 1 0 0 0 0
30 66 1 0 0 0 0
30 67 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 77 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
(4aR,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,2,4a,6a,6b,9,9,12a-octamethyl-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picen-13-one
4.2 InChl
InChI=1S/C30H48O2/c1-25(2)13-14-27(5)15-16-29(7)19(20(27)18-25)17-21(31)24-28(6)11-10-23(32)26(3,4)22(28)9-12-30(24,29)8/h17,20,22-24,32H,9-16,18H2,1-8H3/t20-,22-,23-,24+,27+,28-,29+,30+/m0/s1
4.3 InChlKey
UKAIYBGRLWQHDQ-KWRVYEIKSA-N
4.4 Canonical SMILES
CC1(CCC2(CCC3(C(=CC(=O)C4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1)C)C)C
4.5 lsomeric SMILES
C[C@@]12CC[C@@]3(C(=CC(=O)[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]1CC(CC2)(C)C)C
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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 山棯叶 |
Downy Rosemyrtle Leaf |
Rhodomyrtus tomentosa |
| 四川清风藤 |
Szechwan Sabia |
Sabia schumanniana |
| 桃金娘 |
Rosemyrtle |
Rhodomyrtus tomentosa |
7. 相关靶点
8. 相关疾病
