3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
82 86 0 1 0 0 0 0 0999 V2000
-6.9821 1.2398 -0.7704 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5460 -3.2879 0.4157 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3584 0.4691 0.3535 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6720 -0.9383 0.3732 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9280 0.4934 0.6028 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5874 0.5002 0.1773 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5794 -0.4497 -0.4740 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0882 0.1782 0.6167 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8062 -0.7997 -0.1065 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5879 1.5430 1.1527 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7556 -1.0823 -0.0523 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4791 -1.8803 -0.5729 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9031 1.2696 1.3389 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1467 -0.3800 -0.5955 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9990 -1.8721 -0.3804 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4552 1.9388 0.3591 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0318 1.4124 0.7440 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8756 -1.6752 -1.1778 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5608 1.1093 -0.7809 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6216 -1.5970 1.7723 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2735 0.0948 2.0596 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4420 -1.7820 -0.7757 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9757 2.0446 0.2725 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1680 -0.8032 -0.6136 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0698 1.7078 -0.3761 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5529 1.3896 -1.0845 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2443 0.5272 -1.3427 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9315 -2.1845 1.0340 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6087 -1.1448 -1.8674 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8971 -1.0303 0.5848 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6934 2.9648 -1.1851 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4294 2.0248 0.2987 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2644 0.7990 -0.6931 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2239 -0.0656 -1.4453 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9587 -0.1192 1.6706 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0202 1.7080 2.1440 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6962 2.5021 0.6286 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1433 -2.9191 -0.4589 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2782 -1.6021 -1.6173 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3947 2.2338 1.5145 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0371 0.7163 2.2765 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4190 -2.5090 -1.1656 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2615 -2.3554 0.5642 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0359 2.3268 -0.5789 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1088 2.6118 1.1530 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4591 2.3197 0.9614 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5943 1.2370 1.6739 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2286 -2.6639 -1.4923 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9286 -1.0695 -2.0894 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2203 1.4504 -1.7679 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3340 -0.8997 2.5622 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5777 -2.0349 2.0651 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0992 -2.4242 1.7954 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1806 0.5823 2.4247 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4337 -0.9770 2.1826 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4941 0.3838 2.7687 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9508 -2.7166 -1.0209 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4456 1.8648 1.2453 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2469 3.0791 0.0241 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4657 -1.5980 -1.3102 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9140 -0.8163 0.1906 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2303 1.0302 -1.8620 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5616 1.4362 -1.5439 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8290 2.4213 -0.8460 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2097 0.6012 -1.8596 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4865 0.5578 -2.1328 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9819 -2.4960 1.4831 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5836 -1.8377 1.8435 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0571 -0.8113 -2.7534 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4681 -2.2259 -1.7683 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6748 -0.9854 -2.0662 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5371 -2.0447 0.7824 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8158 -0.4563 1.5080 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9698 -1.1146 0.3716 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4941 3.2361 -1.8835 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7931 2.8154 -1.7840 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5233 3.8257 -0.5287 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3423 2.8878 0.9693 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7956 1.1808 0.8925 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1989 2.2611 -0.4453 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1933 2.1748 -0.9335 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8480 -3.9103 0.1502 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 81 1 0 0 0 0
2 28 1 0 0 0 0
2 82 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 10 1 0 0 0 0
3 33 1 0 0 0 0
4 9 1 0 0 0 0
4 12 1 0 0 0 0
4 20 1 0 0 0 0
5 7 1 0 0 0 0
5 16 1 0 0 0 0
5 21 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 13 1 0 0 0 0
6 26 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
7 34 1 0 0 0 0
8 11 1 0 0 0 0
8 17 1 0 0 0 0
8 35 1 0 0 0 0
9 22 2 0 0 0 0
10 13 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 18 1 0 0 0 0
11 24 1 0 0 0 0
11 28 1 0 0 0 0
12 15 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 19 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 23 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 25 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 22 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 23 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
20 53 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
22 57 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
24 27 1 0 0 0 0
24 60 1 0 0 0 0
24 61 1 0 0 0 0
25 27 1 0 0 0 0
25 31 1 0 0 0 0
25 32 1 0 0 0 0
26 62 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
27 65 1 0 0 0 0
27 66 1 0 0 0 0
28 67 1 0 0 0 0
28 68 1 0 0 0 0
29 69 1 0 0 0 0
29 70 1 0 0 0 0
29 71 1 0 0 0 0
30 72 1 0 0 0 0
30 73 1 0 0 0 0
30 74 1 0 0 0 0
31 75 1 0 0 0 0
31 76 1 0 0 0 0
31 77 1 0 0 0 0
32 78 1 0 0 0 0
32 79 1 0 0 0 0
32 80 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,4aR,6aR,6aS,8aS,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6a,11,11,14b-heptamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-ol
4.2 InChl
InChI=1S/C30H50O2/c1-25(2)16-17-30(19-31)15-10-22-28(6)12-8-20-26(3,4)24(32)11-14-27(20,5)21(28)9-13-29(22,7)23(30)18-25/h10,20-21,23-24,31-32H,8-9,11-19H2,1-7H3/t20-,21+,23-,24-,27-,28+,29+,30-/m0/s1
4.3 InChlKey
RJAKLUPHSBOQNU-GCHNNGBASA-N
4.4 Canonical SMILES
CC1(CCC2(CC=C3C4(CCC5C(C(CCC5(C4CCC3(C2C1)C)C)O)(C)C)C)CO)C
4.5 lsomeric SMILES
C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC[C@@]4(C3=CC[C@@]5([C@H]4CC(CC5)(C)C)CO)C)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 北五味子 |
Schisandrae Chinensis Fructus |
- |
| 萹蓄 |
all-grass of common knotgrass |
Herba Polygoni Avicularis |
| 柴胡 |
root of Chinese Thorowax |
Radix Bupleuri |
| 粗叶悬钩子 |
Roughleaf Raspberry |
Rubus alceaefolius |
| 大皂荚 |
Gleditsiae Fructus |
- |
| 独活 |
Doubleteeth Pubescent Angelica Root |
Radix Angelicae Pubescentis |
| 黄蒿 |
Virg ate Wormwood |
Artemisia scoparia [Syn. Artemisia capillaris var. |
| 黄花蒿 |
Sweet Wormwood Equivalent plant: Artemisia apiacea |
Artemisia annua |
| 鸡血藤 |
Suberect Spatholobus Stem |
Caulis Millettiae; Caulis spatholobi |
| 景天三七 |
Sedum Aizoon L. |
- |
7. 相关靶点
8. 相关疾病
