3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
83 87 0 1 0 0 0 0 0999 V2000
5.0273 2.1939 -1.2581 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8130 1.8559 -0.3210 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8296 1.0679 0.6495 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4729 0.0353 -0.7547 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1011 -0.7935 -0.6756 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1882 -2.2244 -0.0159 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1558 0.0177 0.6573 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4508 0.9164 0.8106 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8903 -0.0096 -0.5975 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0249 -1.3319 -0.7804 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9848 -2.1253 1.3105 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3287 -1.4149 1.1905 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2951 -0.7662 -2.0027 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1365 1.5262 -1.1176 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2281 -2.8076 0.3448 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7603 -0.2209 0.7019 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1057 -1.3974 -2.0288 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3344 -1.7915 0.4967 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3307 2.2380 -0.0159 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8799 2.5956 -0.3095 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4021 -0.5157 -1.8614 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9816 0.7538 0.9258 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8582 -3.2868 -0.9173 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8307 0.1603 -1.8190 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8518 -0.4015 1.9404 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7160 -1.3534 1.7083 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7942 0.8595 -0.3986 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7591 0.1639 0.4880 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5519 1.3357 2.3070 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9298 1.1931 -1.6095 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9761 1.2301 -0.5076 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9148 0.1421 2.0096 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6008 2.1552 1.4502 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5165 -0.1939 0.0338 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4090 0.4736 1.3284 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7649 -2.1275 -0.9722 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1564 -3.1285 1.7225 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3843 -1.5911 2.0589 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0106 -1.9970 0.5641 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7776 -1.3953 2.1897 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8685 -1.2635 -2.7925 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1944 0.2661 -2.3496 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3138 1.6993 -2.1872 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0705 1.7322 -0.9663 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1533 -3.4069 1.2638 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5496 -3.5433 -0.4048 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2389 -1.2044 0.5522 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6357 -1.0047 -2.9039 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9682 -2.4591 -2.2788 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7853 3.0659 0.5421 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8291 3.5397 -0.8664 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3489 2.7677 0.6351 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9044 -1.4393 -1.5788 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1957 0.1855 -2.1213 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8703 -0.6979 -2.7982 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9216 -3.1173 -1.0740 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7795 -4.2819 -0.4612 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3791 -3.3477 -1.8991 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3058 -0.8011 -2.0550 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2595 0.4473 -2.7095 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4415 -0.7960 2.7748 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4293 0.5526 2.2702 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1932 -1.7026 2.5952 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2995 -0.0978 -0.5832 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7798 -0.2179 -0.5348 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9246 -0.6770 1.1691 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3946 2.0128 2.4883 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6880 0.4717 2.9652 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6470 1.8609 2.6336 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5124 2.2025 -1.5237 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5615 1.2269 -2.5069 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2558 1.1667 0.3112 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5317 2.1556 -0.3700 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4159 1.3727 -1.4349 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4412 0.1310 2.9965 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1969 -0.8863 1.7577 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8418 0.7193 2.1067 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4943 2.7138 1.7559 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9562 2.1039 2.3321 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1058 2.7723 0.7012 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9339 3.0633 -1.6833 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3248 1.8214 -1.1470 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6490 0.5849 0.4481 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 27 1 0 0 0 0
2 82 1 0 0 0 0
3 28 1 0 0 0 0
3 83 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 14 1 0 0 0 0
4 21 1 0 0 0 0
5 6 1 0 0 0 0
5 13 1 0 0 0 0
5 34 1 0 0 0 0
6 11 1 0 0 0 0
6 15 1 0 0 0 0
6 23 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 35 1 0 0 0 0
8 19 1 0 0 0 0
8 28 1 0 0 0 0
8 29 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 31 1 0 0 0 0
10 17 1 0 0 0 0
10 18 1 0 0 0 0
10 36 1 0 0 0 0
11 12 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 17 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 20 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 18 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 22 1 0 0 0 0
16 25 1 0 0 0 0
16 47 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 26 2 0 0 0 0
19 20 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
21 55 1 0 0 0 0
22 27 1 0 0 0 0
22 32 1 0 0 0 0
22 33 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
24 30 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
25 26 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
26 63 1 0 0 0 0
27 30 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
29 67 1 0 0 0 0
29 68 1 0 0 0 0
29 69 1 0 0 0 0
30 70 1 0 0 0 0
30 71 1 0 0 0 0
31 72 1 0 0 0 0
31 73 1 0 0 0 0
31 74 1 0 0 0 0
32 75 1 0 0 0 0
32 76 1 0 0 0 0
32 77 1 0 0 0 0
33 78 1 0 0 0 0
33 79 1 0 0 0 0
33 80 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,6R,7S,8S,11R,12S,15S,16R,19S,21R)-7-(hydroxymethyl)-3,7,11,16,20,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene-8,19-diol
4.2 InChl
InChI=1S/C30H50O3/c1-26(2)21-9-7-19-17-27(3)14-11-23-29(5,16-13-25(33)30(23,6)18-31)22(27)10-8-20(19)28(21,4)15-12-24(26)32/h7,20-25,31-33H,8-18H2,1-6H3/t20-,21-,22-,23+,24-,25-,27-,28+,29+,30+/m0/s1
4.3 InChlKey
VYUNCIDAMBNEFU-WUKVYDFWSA-N
4.4 Canonical SMILES
CC1(C(CCC2(C1CC=C3C2CCC4C(C3)(CCC5C4(CCC(C5(C)CO)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)CO)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 |
| 千层塔 |
Serrate Clubmoss |
Huperzia serrata [Syn. Lycopodium serratum ] |
7. 相关靶点
8. 相关疾病
