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
-7.4315 -1.4885 0.1906 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2673 -1.6871 -2.1176 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5944 2.6395 0.3037 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2208 -0.5846 -0.2032 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7603 -0.1818 0.3208 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2476 1.2480 -0.0952 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2264 0.5730 0.1220 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7466 0.2847 -0.2093 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3728 2.2840 0.1862 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7306 1.9278 -0.4049 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7228 -1.3108 0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6913 -1.8664 0.5747 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6267 -0.2819 0.2587 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1299 -0.6763 0.6082 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0518 1.6763 0.8254 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5706 -1.1951 0.9186 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0575 -1.2392 -0.1057 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3516 1.1952 0.5072 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0501 0.3112 -0.1993 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1793 -1.9321 0.9241 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1906 -0.9319 -1.7111 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8206 1.3875 -1.5721 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5741 -0.0584 -0.3166 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4143 -2.1310 0.1376 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1730 0.7674 -1.6143 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6144 1.0850 0.8021 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7077 -1.5447 -0.7629 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3397 -0.6037 2.1417 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8963 -2.5035 0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3363 2.1109 0.4928 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7494 1.7514 0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2466 0.8210 -1.4094 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3825 0.1539 0.9811 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8854 -0.1229 1.4145 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1870 0.6651 1.2204 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0765 3.2715 -0.1923 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4954 2.4027 1.2719 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4301 2.7225 -0.1226 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6845 1.9396 -1.4975 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4756 -1.4207 -0.9614 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1716 -2.2672 0.3891 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1484 -1.9630 1.5237 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4307 -2.7627 -0.0038 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5308 -0.4274 -0.8267 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2756 1.3965 1.8643 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0337 2.7765 0.8441 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3493 -0.8851 1.9468 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9576 -2.2145 0.9983 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8913 -1.7187 -1.0753 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6824 0.2771 -1.2390 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4798 -2.9807 1.0423 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3482 -1.4799 1.9102 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0915 -0.0538 -2.3475 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3734 -1.6147 -1.9589 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0966 -1.4439 -2.0400 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6654 1.4111 -2.2605 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2853 2.3322 -1.7294 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1599 0.5835 -1.9015 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9923 -2.2797 -0.8649 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9151 -2.8558 0.7904 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5597 0.3255 -2.4037 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1060 1.8563 -1.7103 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2146 0.4947 -1.8217 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3918 2.1563 0.7701 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4453 0.7415 1.8285 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6842 0.9787 0.5893 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7628 -1.8447 -0.7429 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2722 0.4159 2.5312 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5896 -1.2007 2.6716 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3017 -1.0069 2.4557 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3027 -2.5478 1.1179 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9777 -3.5191 -0.3050 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1443 3.1603 0.6940 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3937 1.8533 -1.0796 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6551 0.8495 -2.3311 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2389 0.4311 -1.6665 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1492 -0.5713 1.7593 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2389 1.1522 1.4026 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4563 0.0446 0.7838 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5599 -2.4522 0.2092 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4118 -2.6128 -2.3778 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 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 31 2 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 12 1 0 0 0 0
4 21 1 0 0 0 0
5 6 1 0 0 0 0
5 11 1 0 0 0 0
5 34 1 0 0 0 0
6 9 1 0 0 0 0
6 15 1 0 0 0 0
6 22 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 35 1 0 0 0 0
8 17 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 10 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 16 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 20 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 14 1 0 0 0 0
13 16 1 0 0 0 0
13 18 1 0 0 0 0
13 44 1 0 0 0 0
14 19 1 0 0 0 0
14 24 1 0 0 0 0
14 28 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 47 1 0 0 0 0
16 48 1 0 0 0 0
17 20 1 0 0 0 0
17 49 1 0 0 0 0
18 30 2 0 0 0 0
19 23 1 0 0 0 0
19 31 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 56 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
23 27 1 0 0 0 0
23 32 1 0 0 0 0
23 33 1 0 0 0 0
24 29 1 0 0 0 0
24 59 1 0 0 0 0
24 60 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
26 66 1 0 0 0 0
27 29 1 0 0 0 0
27 67 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
30 31 1 0 0 0 0
30 73 1 0 0 0 0
32 74 1 0 0 0 0
32 75 1 0 0 0 0
32 76 1 0 0 0 0
33 77 1 0 0 0 0
33 78 1 0 0 0 0
33 79 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,6R,8R,11R,12S,15S,16R,19R,21R)-8,19-dihydroxy-1,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-en-5-one
4.2 InChl
InChI=1S/C30H48O3/c1-26(2)21-10-13-28(5)17-18-16-20(31)25-27(3,4)24(33)11-14-29(25,6)19(18)8-9-22(28)30(21,7)15-12-23(26)32/h16,19,21-25,32-33H,8-15,17H2,1-7H3/t19-,21-,22-,23+,24+,25-,28-,29+,30-/m0/s1
4.3 InChlKey
VNOKAWVKCFUZGK-PLTMNBINSA-N
4.4 Canonical SMILES
CC1(C2CCC3(CC4=CC(=O)C5C(C(CCC5(C4CCC3C2(CCC1O)C)C)O)(C)C)C)C
4.5 lsomeric SMILES
C[C@@]12CC[C@@H]3[C@@]([C@H]1CC[C@H]4C(=CC(=O)[C@@H]5[C@@]4(CC[C@H](C5(C)C)O)C)C2)(CC[C@H](C3(C)C)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 |
| 千层塔 |
Serrate Clubmoss |
Huperzia serrata [Syn. Lycopodium serratum ] |
| 伸筋草 |
Common Clubmoss Herb |
Herba Lycopodii |
7. 相关靶点
8. 相关疾病
