3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
86 90 0 1 0 0 0 0 0999 V2000
-6.2569 -0.3998 0.4660 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2870 -2.7092 0.3451 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3692 -0.2444 -0.1643 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7302 1.1850 -0.4193 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9423 -0.2354 -0.4923 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7601 0.9307 0.1632 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5627 -0.1373 -0.4067 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0963 0.1012 -0.7518 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2031 1.1631 -0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6601 -1.2910 -1.0860 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5034 2.2181 0.4513 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6283 -1.6467 -0.3242 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9969 2.2812 0.1409 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1726 -1.0570 -1.3929 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6771 0.9504 0.4388 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2002 0.6280 1.6172 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1503 -0.7005 1.3110 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7340 -1.7309 0.7603 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2463 1.0327 0.5685 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8560 1.6559 -1.9018 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8305 -1.2639 -0.8180 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9555 2.3087 0.5447 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4378 -0.8397 1.9621 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4734 2.2430 0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0463 1.1975 -0.6772 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8302 -0.4050 0.4505 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2268 0.8009 -2.1265 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3494 -1.1516 -0.7901 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1852 -2.1290 -1.6787 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9335 -3.1762 1.2434 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6108 1.5715 1.9797 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9265 1.9936 -0.4312 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8496 -1.6256 0.4080 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3308 -1.5184 0.4299 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9752 -0.0272 -1.5705 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5728 -0.6896 0.5415 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7570 -2.2946 -0.6527 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1756 -1.3468 -2.0531 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3518 2.0253 1.5190 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1177 3.2312 0.2819 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8631 -2.3819 -0.0581 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1148 2.7575 -0.8413 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4674 2.9845 0.8421 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0892 -0.6735 -2.4140 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3125 -2.0401 -1.4223 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3710 0.3985 1.3444 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4769 1.0299 2.3369 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1238 1.1825 1.8354 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6307 -0.0405 2.0313 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1030 -0.7331 1.6083 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5321 -1.7105 1.4861 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6950 -1.4215 0.3357 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4939 2.6865 -2.0107 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8838 1.6459 -2.2718 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2736 1.0527 -2.6007 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5185 -1.8913 0.0277 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5422 -1.8065 -1.7267 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1148 2.7333 1.5422 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3621 3.0257 -0.1752 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2663 -0.8978 2.6802 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5696 -1.2313 2.5036 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0384 3.1835 0.4844 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7970 1.3945 -1.7266 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5834 2.0775 -0.3022 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7544 0.3691 -0.6649 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5008 -0.9703 1.3351 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2620 0.9734 -2.4150 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7145 1.7662 -2.1624 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8049 0.1852 -2.9275 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7147 -0.6466 -1.6920 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7098 -2.1725 -0.9002 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5831 -3.1456 -1.6098 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3999 -2.1450 -2.4413 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9884 -1.4774 -2.0366 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7186 -3.2237 2.0060 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0144 -3.5787 1.6828 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2355 -3.8357 0.4247 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2971 2.6127 2.1090 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6926 1.5399 2.1538 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1357 0.9768 2.7679 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9911 2.1117 -0.1936 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4940 2.9973 -0.3995 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8892 1.6388 -1.4600 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6732 -0.9441 -0.4348 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6539 -1.0404 1.3581 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7755 -2.5166 0.3809 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
1 33 1 0 0 0 0
2 33 2 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 17 1 0 0 0 0
4 9 1 0 0 0 0
4 11 1 0 0 0 0
4 20 1 0 0 0 0
5 6 1 0 0 0 0
5 12 1 0 0 0 0
5 35 1 0 0 0 0
6 13 1 0 0 0 0
6 16 1 0 0 0 0
6 25 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 14 1 0 0 0 0
7 36 1 0 0 0 0
8 15 1 0 0 0 0
8 21 1 0 0 0 0
8 27 1 0 0 0 0
9 24 2 0 0 0 0
10 14 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 13 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 18 1 0 0 0 0
12 29 1 0 0 0 0
12 41 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 19 1 0 0 0 0
15 22 1 0 0 0 0
15 46 1 0 0 0 0
16 23 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
17 51 1 0 0 0 0
18 23 1 0 0 0 0
18 30 1 0 0 0 0
18 52 1 0 0 0 0
19 26 1 0 0 0 0
19 31 1 0 0 0 0
19 32 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
21 28 1 0 0 0 0
21 56 1 0 0 0 0
21 57 1 0 0 0 0
22 24 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
23 60 1 0 0 0 0
23 61 1 0 0 0 0
24 62 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
25 65 1 0 0 0 0
26 28 1 0 0 0 0
26 66 1 0 0 0 0
27 67 1 0 0 0 0
27 68 1 0 0 0 0
27 69 1 0 0 0 0
28 70 1 0 0 0 0
28 71 1 0 0 0 0
29 72 1 0 0 0 0
29 73 1 0 0 0 0
29 74 1 0 0 0 0
30 75 1 0 0 0 0
30 76 1 0 0 0 0
30 77 1 0 0 0 0
31 78 1 0 0 0 0
31 79 1 0 0 0 0
31 80 1 0 0 0 0
32 81 1 0 0 0 0
32 82 1 0 0 0 0
32 83 1 0 0 0 0
33 34 1 0 0 0 0
34 84 1 0 0 0 0
34 85 1 0 0 0 0
34 86 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3S,4aR,6aS,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,7,8,9,10,11,12,12a,13,14,14a-tetradecahydro-1H-picen-3-yl] acetate
4.2 InChl
InChI=1S/C32H52O2/c1-20-12-15-29(6)18-19-31(8)24-10-11-25-28(4,5)26(34-22(3)33)14-16-30(25,7)23(24)13-17-32(31,9)27(29)21(20)2/h10,20-21,23,25-27H,11-19H2,1-9H3/t20-,21+,23+,25+,26+,27-,29-,30-,31-,32+/m1/s1
4.3 InChlKey
DTHUXXMWYWKQKX-QXZXTIJDSA-N
4.4 Canonical SMILES
CC1CCC2(CCC3(C4=CCC5C(C(CCC5(C4CCC3(C2C1C)C)C)OC(=O)C)(C)C)C)C
4.5 lsomeric SMILES
C[C@@H]1CC[C@@]2(CC[C@@]3(C4=CC[C@@H]5[C@@]([C@H]4CC[C@]3([C@@H]2[C@H]1C)C)(CC[C@@H](C5(C)C)OC(=O)C)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 |
| 矮地茶 |
Japanese Ardisia Herb |
Ardisiae japonicae |
| 艾叶 |
leaf of Argy Wormwood |
Folium Artemisiae Argyi |
| 红足蒿 |
Redfoot Wormwood |
Artemisia rubripes |
| 菊苣 |
Chicory Herb |
Herba Cichorii |
| 链珠藤 |
China Alyxia |
Alyxia sinensis |
| 窄叶半枫荷 |
Lanceleaf Wingseedtree |
Pterospermum lanceaefolium |
7. 相关靶点
8. 相关疾病
