3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
91 92 0 1 0 0 0 0 0999 V2000
2.0053 -2.5780 -0.5635 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7360 1.8124 -1.3744 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3078 -0.3156 -2.5500 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5838 -3.2477 -0.5589 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7844 -0.9221 0.6220 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0949 -1.3789 -0.7373 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0917 0.3902 1.1727 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0844 -0.2027 -0.0956 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4501 0.2757 1.2235 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4038 -1.5104 -0.4672 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2940 -0.6417 0.4043 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6919 -2.0588 1.6783 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2963 -0.3264 -1.8460 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5926 0.8595 2.5478 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8242 0.7756 -1.2335 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6781 -2.7072 -1.1938 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5874 -0.4721 0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7595 0.7255 -2.0636 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9591 -0.2784 1.7191 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0647 -3.3374 -2.4408 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5040 1.6969 -3.1788 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0852 2.1293 2.9541 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7981 -1.3421 1.3168 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4179 0.0077 1.5005 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0992 -3.4609 -3.5565 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5276 -4.6988 -2.0975 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3367 3.3905 2.7424 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8424 -1.3305 2.1667 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4061 2.8062 -2.7507 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4364 -0.8729 1.4836 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6380 3.6503 2.0313 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3921 4.6304 3.1767 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1639 4.1309 -2.7838 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9714 -0.3531 1.9747 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9988 -2.2340 3.3569 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8794 -0.5202 1.2586 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1785 -2.3423 1.6860 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1230 5.1978 -2.3377 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1477 4.6534 -3.3073 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3378 1.1981 0.4701 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9044 1.2436 1.4690 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6840 -0.3959 2.0568 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4211 0.1941 -0.2964 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8286 -1.4817 -0.0440 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7676 -1.7081 2.7090 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4829 -2.8093 1.5956 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2670 -2.5850 1.6259 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5808 0.9934 2.9424 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2083 0.1320 3.2788 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1013 0.4861 0.2523 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0222 -0.9597 -0.7609 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7903 -0.9015 2.5960 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7413 0.7642 1.8677 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7432 -2.6983 -2.8135 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0217 1.1728 -4.0149 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4469 2.0347 -3.6135 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0241 2.0069 3.4942 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0557 -2.1098 1.5256 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3799 2.5054 -1.9493 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6788 1.0528 1.3249 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6560 -3.9153 -4.4489 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4985 -2.4841 -3.8423 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9472 -4.0810 -3.2452 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2645 -5.4233 -1.8741 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1049 -5.0906 -2.9418 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1818 -4.6750 -1.2236 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3817 2.4930 -2.3799 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4030 3.9646 2.7484 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5084 4.4537 1.2971 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0171 2.7931 1.4731 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3183 4.3881 3.7081 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2342 5.2250 3.8493 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6554 5.2430 2.3084 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0356 0.0626 0.9662 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9313 -0.8509 2.1544 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8795 0.4722 2.6882 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8955 -2.8532 3.2522 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0851 -1.6433 4.2745 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1408 -2.9046 3.4711 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2626 -1.0292 0.3683 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0138 0.5566 1.1124 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4841 -0.8188 2.1208 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1279 -2.5957 1.8464 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5164 -2.9044 0.8086 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7353 -2.7019 2.5580 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3877 5.8510 -3.1752 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0492 4.7668 -1.9434 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6743 5.8054 -1.5452 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8357 4.8431 -2.4772 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9897 5.6028 -3.8325 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6355 3.9995 -4.0323 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 15 1 0 0 0 0
2 59 1 0 0 0 0
3 13 2 0 0 0 0
4 16 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
6 10 1 0 0 0 0
6 13 1 0 0 0 0
6 16 1 0 0 0 0
7 9 1 0 0 0 0
7 14 1 0 0 0 0
7 40 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 15 1 0 0 0 0
8 17 1 0 0 0 0
9 41 1 0 0 0 0
9 42 1 0 0 0 0
11 19 1 0 0 0 0
11 43 1 0 0 0 0
11 44 1 0 0 0 0
12 45 1 0 0 0 0
12 46 1 0 0 0 0
12 47 1 0 0 0 0
13 18 1 0 0 0 0
14 22 1 0 0 0 0
14 48 1 0 0 0 0
14 49 1 0 0 0 0
15 18 2 0 0 0 0
16 20 1 0 0 0 0
17 23 1 0 0 0 0
17 50 1 0 0 0 0
17 51 1 0 0 0 0
18 21 1 0 0 0 0
19 24 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
20 25 1 0 0 0 0
20 26 1 0 0 0 0
20 54 1 0 0 0 0
21 29 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
22 27 2 0 0 0 0
22 57 1 0 0 0 0
23 28 2 0 0 0 0
23 58 1 0 0 0 0
24 30 2 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 31 1 0 0 0 0
27 32 1 0 0 0 0
28 34 1 0 0 0 0
28 35 1 0 0 0 0
29 33 2 0 0 0 0
29 67 1 0 0 0 0
30 36 1 0 0 0 0
30 37 1 0 0 0 0
31 68 1 0 0 0 0
31 69 1 0 0 0 0
31 70 1 0 0 0 0
32 71 1 0 0 0 0
32 72 1 0 0 0 0
32 73 1 0 0 0 0
33 38 1 0 0 0 0
33 39 1 0 0 0 0
34 74 1 0 0 0 0
34 75 1 0 0 0 0
34 76 1 0 0 0 0
35 77 1 0 0 0 0
35 78 1 0 0 0 0
35 79 1 0 0 0 0
36 80 1 0 0 0 0
36 81 1 0 0 0 0
36 82 1 0 0 0 0
37 83 1 0 0 0 0
37 84 1 0 0 0 0
37 85 1 0 0 0 0
38 86 1 0 0 0 0
38 87 1 0 0 0 0
38 88 1 0 0 0 0
39 89 1 0 0 0 0
39 90 1 0 0 0 0
39 91 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,5R,7S,8R)-4-hydroxy-8-methyl-3,5,7-tris(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione
4.2 InChl
InChI=1S/C35H52O4/c1-22(2)13-12-19-33(11)27(16-14-23(3)4)21-34(20-18-25(7)8)30(37)28(17-15-24(5)6)31(38)35(33,32(34)39)29(36)26(9)10/h13-15,18,26-27,37H,12,16-17,19-21H2,1-11H3/t27-,33+,34+,35-/m0/s1
4.3 InChlKey
KGSZHKRKHXOAMG-HQKKAZOISA-N
4.4 Canonical SMILES
CC(C)C(=O)C12C(=O)C(=C(C(C1=O)(CC(C2(C)CCC=C(C)C)CC=C(C)C)CC=C(C)C)O)CC=C(C)C
4.5 lsomeric SMILES
CC(C)C(=O)[C@]12C(=O)C(=C([C@](C1=O)(C[C@@H]([C@@]2(C)CCC=C(C)C)CC=C(C)C)CC=C(C)C)O)CC=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 |
| 遍地锦 |
Wight’s StJohn’swort Equivalent plant: Hypericum e |
Hypericum wightianum |
| 穿心莲 |
all-grass of Common Androgrphis |
Herba andrographitis |
| 地耳草 |
all - grass of Japanese St. Johnswort |
Herba Hyperici Japonici |
| 贯叶连翘 |
Common StJohn’swort |
Hypericum perforatum |
| 贯叶连翘 |
- |
- |
| 黄海棠 |
Giant StJohn’swort |
Hypericum ascyron |
| 金丝梅 |
Spreading StJohn’swort |
Hypericum patulum |
| 苦参 |
root of Lightyellow sophora |
Radix Sophorae flavescentis |
| 连翘 |
Weeping Forsythia Capsule |
Fructus Forsythiae |
| 挺茎遍地金 |
Elodia StJohn’swort |
Hypericum elodeoides |
7. 相关靶点
8. 相关疾病
