3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
81 85 0 1 0 0 0 0 0999 V2000
-6.8139 1.2914 -0.9323 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2095 0.4505 0.2315 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7701 0.6113 0.4905 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5903 -0.9488 0.5562 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7322 0.2945 0.0105 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4941 -0.5116 -0.3387 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1926 -0.0815 0.5140 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8760 -0.9948 0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3709 1.6303 0.7667 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4679 -2.0359 -0.1388 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8583 -1.3268 -0.1781 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1125 1.3344 0.9794 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0609 -0.3887 -0.4545 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9799 -1.9046 0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2315 1.9912 -0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1840 1.0872 0.7924 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8367 -2.2126 -0.9378 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4081 1.0458 -0.9562 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0989 0.5650 2.0041 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5280 -1.2784 2.0663 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4425 -2.1390 -0.4113 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7459 2.1555 -0.1464 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9735 -0.9509 -1.1814 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3608 1.3483 -0.1773 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7463 0.8989 -1.4062 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9990 0.0294 -0.6307 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4906 -2.2030 0.9422 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5807 -1.3969 -1.5179 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8134 -0.7234 0.8492 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9281 2.1854 -1.3939 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4310 2.1778 0.5706 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1217 0.5362 -0.8634 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1435 -0.3740 -1.3757 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9678 -0.4325 1.5377 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7664 2.0254 1.7069 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4533 2.4592 0.0505 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1807 -3.0385 0.2038 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2817 -2.0128 -1.2220 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6345 2.2956 0.9088 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2614 1.0079 2.0159 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4494 -2.6795 -0.5467 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2413 -2.1481 1.1006 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8198 2.1368 -1.0712 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8312 2.8049 0.5537 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6563 2.0284 0.9661 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6321 0.8522 1.7705 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1641 -3.2605 -0.9138 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7946 -1.9560 -2.0040 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0862 1.1415 -2.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2921 0.9678 2.6208 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3021 -0.4434 2.3669 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9756 1.1634 2.2624 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4947 -1.5876 2.4684 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1832 -0.4382 2.6729 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1532 -2.1164 2.2611 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8940 -3.0742 -0.4200 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1957 2.2220 0.8501 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9711 3.1240 -0.6126 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5350 -0.5329 -2.0942 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5000 -1.8588 -1.5051 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3377 0.3064 -2.1078 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7444 0.9736 -1.8390 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1528 1.9144 -1.3943 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5396 -0.4361 0.2022 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7548 0.2238 -1.4029 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1779 -1.6294 1.5724 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0517 -3.0450 0.5210 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7185 -2.6211 1.5988 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0287 -1.3008 -2.4594 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4946 -2.4337 -1.1776 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6403 -1.2264 -1.7413 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5002 -1.6881 1.2604 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6803 0.0333 1.6227 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8937 -0.7932 0.6728 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7975 2.4882 -1.9898 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2678 1.6395 -2.0679 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4120 3.1002 -1.0818 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0208 3.1349 0.9125 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8078 1.6437 1.4504 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2901 2.3929 -0.0752 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9679 2.1696 -1.3205 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 81 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 9 1 0 0 0 0
2 32 1 0 0 0 0
3 6 1 0 0 0 0
3 15 1 0 0 0 0
3 19 1 0 0 0 0
4 8 1 0 0 0 0
4 10 1 0 0 0 0
4 20 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 12 1 0 0 0 0
5 25 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
6 33 1 0 0 0 0
7 11 1 0 0 0 0
7 16 1 0 0 0 0
7 34 1 0 0 0 0
8 21 2 0 0 0 0
9 12 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 14 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 17 1 0 0 0 0
11 23 1 0 0 0 0
11 27 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 18 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 22 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 24 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 21 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 22 1 0 0 0 0
18 49 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
21 56 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
23 26 1 0 0 0 0
23 59 1 0 0 0 0
23 60 1 0 0 0 0
24 26 1 0 0 0 0
24 30 1 0 0 0 0
24 31 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
25 63 1 0 0 0 0
26 64 1 0 0 0 0
26 65 1 0 0 0 0
27 66 1 0 0 0 0
27 67 1 0 0 0 0
27 68 1 0 0 0 0
28 69 1 0 0 0 0
28 70 1 0 0 0 0
28 71 1 0 0 0 0
29 72 1 0 0 0 0
29 73 1 0 0 0 0
29 74 1 0 0 0 0
30 75 1 0 0 0 0
30 76 1 0 0 0 0
30 77 1 0 0 0 0
31 78 1 0 0 0 0
31 79 1 0 0 0 0
31 80 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,4aR,6aR,6aS,8aR,12aR,14aR,14bR)-4,4,6a,6a,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-ol
4.2 InChl
InChI=1S/C30H50O/c1-25(2)17-18-27(5)13-9-21-29(7)14-10-20-26(3,4)24(31)12-16-28(20,6)22(29)11-15-30(21,8)23(27)19-25/h9,20,22-24,31H,10-19H2,1-8H3/t20-,22+,23+,24-,27-,28-,29-,30+/m0/s1
4.3 InChlKey
GGGUGZHBAOMSFJ-GADYQYKKSA-N
4.4 Canonical SMILES
CC1(CCC2(CC=C3C4(CCC5C(C(CCC5(C4CCC3(C2C1)C)C)O)(C)C)C)C)C
4.5 lsomeric SMILES
C[C@]12CCC(C[C@H]1[C@@]3(CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4(C3=CC2)C)(C)C)O)C)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 |
| 扁桃 |
Peachform Mango |
Mangifera persiciformis |
| 秤杆草 |
Japanese Eupatorium |
Eupatorium japonicum |
| 川党参 |
Szechwan Tangshen |
Codonopsis tangshen |
| 川乌 |
root of Common Monkshood |
Radix Aconiti |
| 大叶紫玉盘 |
Largeleaf Uvaria |
Uvaria macrophylla |
| 党参 |
root Pilose Asiabell |
Radix Codonopsis pilosulae |
| 鹅不食草 |
Small Centipeda Herb |
Herba Centipedae |
| 荩草 |
Acuteangle Hedyotis |
Hedyotis acutangula |
| 苦丁茶 |
Ilicis Cornutae Folium Immayuri |
- |
| 麻风树 |
Leprous Tree |
Jatropha curcas |
7. 相关靶点
8. 相关疾病
