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
6.8196 -1.0410 -0.1688 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1899 -3.1467 0.6962 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7930 1.0227 -1.8032 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5301 2.9315 1.0120 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3262 1.4482 2.2555 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3274 0.8852 0.0055 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0883 -0.4355 0.4055 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6418 -0.3086 0.7476 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1194 0.4665 -0.6363 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3181 0.4680 -0.4413 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1811 1.7019 -1.0043 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6579 1.8503 -0.6296 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8927 0.4719 -0.4631 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8768 -0.4528 0.3432 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4072 -0.5315 0.3174 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2505 -1.7395 0.7897 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2716 -1.2593 1.4276 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9430 1.7385 -1.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0831 0.8297 0.0278 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1066 1.7958 1.2539 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4452 1.5058 -1.1976 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3999 -0.9989 -0.3451 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7794 -1.7794 0.8133 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9012 0.3486 2.1268 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2149 -1.2109 1.2400 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9535 -0.3474 -1.9571 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8852 -1.6620 -0.6230 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6110 0.6869 -0.1516 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4194 -1.7995 -0.7224 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3864 1.0262 -1.8302 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5295 1.3740 0.6134 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0274 -0.4355 -1.0983 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9207 1.7402 1.2285 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0120 -2.3261 0.5985 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7598 -2.8173 -1.8290 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0899 -1.0480 -0.5066 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0494 -0.1018 -1.3473 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7519 2.7019 -1.1429 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1691 1.2355 -1.9920 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1295 2.4040 -1.4456 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7667 2.4814 0.2561 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7268 -0.8360 1.3254 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9072 -2.3176 -0.0799 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8753 -2.2901 1.6623 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4641 -0.9348 2.4528 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5786 -2.3103 1.3714 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5409 2.1892 -1.9183 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8469 2.5122 -0.2381 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0344 2.0224 1.7750 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2963 2.7760 0.9835 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5697 1.3552 1.9900 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9180 2.4748 -1.4032 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6095 0.9044 -2.0982 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1914 -1.5337 -1.2815 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1818 -1.4257 1.7675 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8011 -0.0341 2.6140 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0222 1.4315 2.0706 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1025 0.1556 2.8447 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7815 -1.8503 1.9139 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3330 0.1645 -2.6951 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5291 -1.3425 -1.7914 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9077 -0.5033 -2.4656 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4980 -1.4972 -1.6321 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4541 -2.6172 -0.2929 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0439 1.6230 -0.5295 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0897 0.5208 0.8230 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0589 2.0498 -2.0273 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0500 0.3973 -2.6611 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6217 1.4187 0.5475 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1629 2.4032 0.5378 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3292 1.0230 1.6249 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1228 -0.5023 -1.1111 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7293 -0.1658 -2.1197 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0815 -1.9767 -0.1273 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8102 -3.6311 1.4492 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5911 -3.3056 0.8527 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0988 -2.4440 0.5197 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8184 -1.6602 1.4439 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8438 -2.9387 -1.9348 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3327 -3.8015 -1.6059 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3659 -2.4970 -2.8001 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0921 1.9040 -1.5218 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4360 3.5356 1.7789 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 74 1 0 0 0 0
2 23 1 0 0 0 0
2 75 1 0 0 0 0
3 30 1 0 0 0 0
3 82 1 0 0 0 0
4 33 1 0 0 0 0
4 83 1 0 0 0 0
5 33 2 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 20 1 0 0 0 0
7 8 1 0 0 0 0
7 17 1 0 0 0 0
7 36 1 0 0 0 0
8 10 1 0 0 0 0
8 16 1 0 0 0 0
8 24 1 0 0 0 0
9 14 1 0 0 0 0
9 18 1 0 0 0 0
9 26 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 37 1 0 0 0 0
11 12 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 22 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 15 1 0 0 0 0
14 25 2 0 0 0 0
15 19 1 0 0 0 0
15 27 1 0 0 0 0
15 42 1 0 0 0 0
16 23 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 25 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 21 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 21 1 0 0 0 0
19 28 1 0 0 0 0
19 33 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
22 23 1 0 0 0 0
22 54 1 0 0 0 0
23 55 1 0 0 0 0
24 56 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
26 60 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
27 29 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
28 32 1 0 0 0 0
28 65 1 0 0 0 0
28 66 1 0 0 0 0
29 32 1 0 0 0 0
29 34 1 0 0 0 0
29 35 1 0 0 0 0
30 67 1 0 0 0 0
30 68 1 0 0 0 0
31 69 1 0 0 0 0
31 70 1 0 0 0 0
31 71 1 0 0 0 0
32 72 1 0 0 0 0
32 73 1 0 0 0 0
34 76 1 0 0 0 0
34 77 1 0 0 0 0
34 78 1 0 0 0 0
35 79 1 0 0 0 0
35 80 1 0 0 0 0
35 81 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
4.2 InChl
InChI=1S/C30H48O5/c1-25(2)11-13-30(24(34)35)14-12-28(5)18(19(30)15-25)7-8-22-26(3)16-20(32)23(33)27(4,17-31)21(26)9-10-29(22,28)6/h7,19-23,31-33H,8-17H2,1-6H3,(H,34,35)/t19-,20+,21+,22+,23-,26-,27-,28+,29+,30-/m0/s1
4.3 InChlKey
RWNHLTKFBKYDOJ-DDHMHSPCSA-N
4.4 Canonical SMILES
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1)C)C(=O)O)C
4.5 lsomeric SMILES
C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)(C[C@H]([C@@H]([C@@]3(C)CO)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 |
| 番石榴皮 |
Guava Bark |
Psidium guajava |
| 枸骨叶 |
Folium Ilicis Cornutae |
- |
| 诃子 |
Medicine Termilia Fruit |
Fructus Chebulae |
| 凌霄花 |
flower of Common Trumpetcreeper |
Flos Campsis |
| 枇杷叶 |
Loquat Leaf |
Folium Eriobotryae |
| 葡萄 |
Rose Apple |
Fructus Syzygii |
| 山甘草 |
Buddha’s Lamp |
Mussaenda pubescens |
| 桃金娘 |
Rosemyrtle |
Rhodomyrtus tomentosa |
| 杨梅根 |
Myrica rubra Sieb. Et Zucc |
- |
| 预知子 |
Akebia Fruit |
Fructus Akebiae |
7. 相关靶点
8. 相关疾病
