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
6.9129 1.5134 0.6860 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6449 1.3987 -2.2762 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3388 -1.3421 -1.8547 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0405 0.8265 -1.8258 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7105 0.5827 0.0114 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2486 0.1650 0.5263 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7735 -1.2816 0.1076 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7222 -0.5500 0.4321 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6644 0.5514 0.6143 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1347 0.1763 0.3547 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9096 -2.2983 0.4177 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1899 1.2717 0.2901 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2371 -0.2148 0.2150 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2867 -1.9176 -0.1141 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4335 -1.7336 1.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5193 -0.5049 -0.1845 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1596 1.8986 0.7256 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1343 1.1198 1.0530 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8375 -1.2879 0.6473 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0413 -0.1751 -0.4225 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5625 1.1210 0.9287 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7096 0.8664 -1.5102 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6309 2.2595 0.5341 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9581 1.9712 0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3846 -1.4384 -1.3786 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2626 -1.9304 0.3421 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1794 1.2799 -0.9546 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8199 -2.2099 0.6332 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4458 2.2963 -0.0837 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9379 0.5541 2.1387 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1530 -1.3134 0.8009 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5909 -0.1543 -1.2521 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9350 -0.3445 0.8250 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6125 -1.1560 -1.4830 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3607 0.1193 1.6220 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6221 -0.6367 1.5273 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9851 0.3029 -0.7266 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6445 -3.2883 0.0226 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9943 -2.4244 1.5065 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0169 1.4040 -0.7762 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5989 2.2279 0.6296 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9732 -2.7087 0.2002 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2491 -1.9464 -1.2036 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2402 -1.4411 2.0437 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4280 -2.8338 1.0273 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0791 -0.5116 -1.1950 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9655 1.8112 1.8028 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5729 2.7527 0.3697 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9476 0.8196 2.0911 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5558 2.1275 1.1122 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4672 0.9805 2.0141 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5811 1.4369 -1.8349 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6986 -0.0382 -2.1160 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8510 1.4733 -1.8099 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8263 2.5934 -0.4900 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8655 3.1373 1.1508 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4684 2.0965 -0.9194 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5208 2.7381 0.7043 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2523 -0.6284 -1.7383 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2475 -1.4858 -2.0432 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1600 -2.3774 -1.5380 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5973 -2.6648 -0.3989 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8282 -2.1221 1.2592 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2370 1.5601 -1.0221 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5901 -3.2465 0.8691 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9134 2.3699 0.9031 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5303 3.2900 -0.5418 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9416 0.8962 2.3863 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8045 -0.4300 2.5959 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2615 1.2406 2.6598 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2134 -1.0765 0.6556 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9822 -1.4293 1.8772 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0112 -2.2952 0.3395 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9890 -0.1876 0.5627 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8660 -1.3512 1.2474 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7151 0.3688 1.6171 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9859 -1.1932 -2.3807 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6942 -2.1756 -1.0915 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6178 -0.8501 -1.7960 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4892 0.9586 1.2376 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7269 1.0872 -2.2876 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5580 -1.3217 -2.8105 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 80 1 0 0 0 0
2 27 1 0 0 0 0
2 81 1 0 0 0 0
3 32 1 0 0 0 0
3 82 1 0 0 0 0
4 32 2 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 17 1 0 0 0 0
5 22 1 0 0 0 0
6 7 1 0 0 0 0
6 12 1 0 0 0 0
6 35 1 0 0 0 0
7 11 1 0 0 0 0
7 15 1 0 0 0 0
7 25 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
8 36 1 0 0 0 0
9 10 1 0 0 0 0
9 16 1 0 0 0 0
9 24 1 0 0 0 0
9 30 1 0 0 0 0
10 18 1 0 0 0 0
10 19 1 0 0 0 0
10 37 1 0 0 0 0
11 14 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 18 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 21 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 19 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 20 1 0 0 0 0
16 26 1 0 0 0 0
16 46 1 0 0 0 0
17 23 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 28 2 0 0 0 0
20 27 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
21 23 1 0 0 0 0
21 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
24 29 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
26 28 1 0 0 0 0
26 62 1 0 0 0 0
26 63 1 0 0 0 0
27 29 1 0 0 0 0
27 64 1 0 0 0 0
28 65 1 0 0 0 0
29 66 1 0 0 0 0
29 67 1 0 0 0 0
30 68 1 0 0 0 0
30 69 1 0 0 0 0
30 70 1 0 0 0 0
31 71 1 0 0 0 0
31 72 1 0 0 0 0
31 73 1 0 0 0 0
33 74 1 0 0 0 0
33 75 1 0 0 0 0
33 76 1 0 0 0 0
34 77 1 0 0 0 0
34 78 1 0 0 0 0
34 79 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,6R,7R,8S,11R,12S,15S,16R,19R,21R)-8,19-dihydroxy-3,7,11,16,20,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene-7-carboxylic acid
4.2 InChl
InChI=1S/C30H48O4/c1-26(2)20-9-7-18-17-27(3)14-11-22-29(5,16-13-24(32)30(22,6)25(33)34)21(27)10-8-19(18)28(20,4)15-12-23(26)31/h7,19-24,31-32H,8-17H2,1-6H3,(H,33,34)/t19-,20-,21-,22+,23+,24-,27-,28+,29+,30+/m0/s1
4.3 InChlKey
RGIWJHUJDHZDIN-PMVHANJISA-N
4.4 Canonical SMILES
CC1(C(CCC2(C1CC=C3C2CCC4C(C3)(CCC5C4(CCC(C5(C)C(=O)O)O)C)C)C)O)C
4.5 lsomeric SMILES
C[C@@]12CC[C@@H]3[C@@]([C@H]1CC[C@H]4C(=CC[C@@H]5[C@@]4(CC[C@H](C5(C)C)O)C)C2)(CC[C@@H]([C@]3(C)C(=O)O)O)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 |
| 铺地蜈蚣 |
Cernuous Clubmoss |
Lycopodium cernuum |
| 伸筋草 |
Common Clubmoss Herb |
Herba Lycopodii |
7. 相关靶点
8. 相关疾病
