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
6.6815 1.3473 1.5756 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7390 -1.0051 -0.2818 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5148 0.3185 0.1266 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8232 -0.8087 -0.0776 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4662 0.4486 -0.7787 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0667 0.1340 -0.1897 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9065 0.6346 -0.1287 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6926 -1.1972 0.4003 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9144 1.5106 -0.6795 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8533 -0.6209 -0.1516 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5973 1.7000 -0.4620 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2511 -2.1849 0.6005 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6914 -2.0656 -0.3130 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6750 -2.0810 1.1656 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0762 -1.8857 0.3170 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8884 1.4003 0.1986 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9929 -1.4109 -1.7617 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3328 0.7032 1.6343 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0410 -0.3706 0.8840 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6470 1.9257 -0.5647 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8517 -0.8496 1.3770 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5500 0.3383 -2.3241 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4222 1.2792 0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9521 -0.0078 0.7269 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3055 -2.0932 -0.7143 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3480 1.1323 1.1262 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4080 -0.9105 -1.5699 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1032 1.9899 -0.1027 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3034 -1.2010 0.6033 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0682 2.5050 0.7388 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8288 1.3252 -1.4300 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9325 -0.6302 1.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1495 0.0743 -1.2829 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6902 0.7927 0.9415 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3951 2.4509 -0.3834 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1363 1.4062 -1.7461 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9246 2.5481 -1.0779 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7649 2.0141 0.5755 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5879 -2.3144 1.4665 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1713 -3.1268 0.0415 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7907 -2.3113 -1.3728 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2334 -2.9439 0.1539 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0740 -3.1004 1.2700 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5991 -1.7438 2.2059 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9298 -1.8438 1.4048 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6714 -2.7888 0.1323 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6732 1.6691 1.2390 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5509 2.2521 -0.4041 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8196 -0.6031 -2.4689 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3658 -2.2566 -2.0614 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0151 -1.7252 -1.9475 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0010 0.1679 2.3069 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3198 0.5461 2.0075 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5454 1.7672 1.7960 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6980 -0.7285 1.8662 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1194 2.7880 -0.1378 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6305 2.0742 -1.6472 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4600 -0.3125 2.2509 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3017 -1.7687 1.7752 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4221 0.8486 -2.7377 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5870 -0.6911 -2.6828 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6975 0.8075 -2.8237 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4981 -0.6234 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6906 0.2341 1.5022 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0369 -2.7955 -0.2950 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8190 -1.5140 -1.4839 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5600 -2.7175 -1.2105 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6936 1.4999 1.9278 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9756 -0.0723 -1.9796 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0682 -1.7843 -1.5762 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6246 -1.1542 -2.2864 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7784 1.6794 -0.9089 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3789 3.0327 0.1005 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8424 -0.8310 -0.2747 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9927 -1.1671 1.4540 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0572 -2.2562 0.4480 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7077 3.4414 0.2978 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1594 2.4868 0.6364 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8347 2.5303 1.8094 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5091 2.2638 -1.8972 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3845 0.5107 -2.0062 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9168 1.2554 -1.5427 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7760 0.8962 2.4319 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
1 83 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 12 1 0 0 0 0
2 17 1 0 0 0 0
3 6 1 0 0 0 0
3 9 1 0 0 0 0
3 18 1 0 0 0 0
4 5 1 0 0 0 0
4 13 1 0 0 0 0
4 32 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 22 1 0 0 0 0
6 8 1 0 0 0 0
6 16 1 0 0 0 0
6 33 1 0 0 0 0
7 10 1 0 0 0 0
7 20 1 0 0 0 0
7 34 1 0 0 0 0
8 14 1 0 0 0 0
8 21 1 0 0 0 0
8 25 1 0 0 0 0
9 11 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 15 1 0 0 0 0
10 19 1 0 0 0 0
10 27 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 14 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 15 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 45 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 52 1 0 0 0 0
18 53 1 0 0 0 0
18 54 1 0 0 0 0
19 26 1 0 0 0 0
19 29 1 0 0 0 0
19 55 1 0 0 0 0
20 28 1 0 0 0 0
20 56 1 0 0 0 0
20 57 1 0 0 0 0
21 24 1 0 0 0 0
21 58 1 0 0 0 0
21 59 1 0 0 0 0
22 60 1 0 0 0 0
22 61 1 0 0 0 0
22 62 1 0 0 0 0
23 24 1 0 0 0 0
23 30 1 0 0 0 0
23 31 1 0 0 0 0
24 63 1 0 0 0 0
24 64 1 0 0 0 0
25 65 1 0 0 0 0
25 66 1 0 0 0 0
25 67 1 0 0 0 0
26 28 1 0 0 0 0
26 68 1 0 0 0 0
27 69 1 0 0 0 0
27 70 1 0 0 0 0
27 71 1 0 0 0 0
28 72 1 0 0 0 0
28 73 1 0 0 0 0
29 74 1 0 0 0 0
29 75 1 0 0 0 0
29 76 1 0 0 0 0
30 77 1 0 0 0 0
30 78 1 0 0 0 0
30 79 1 0 0 0 0
31 80 1 0 0 0 0
31 81 1 0 0 0 0
31 82 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,4R,4aS,6aS,6aS,6bR,8aR,12aR,14aS,14bS)-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicen-3-ol
4.2 InChl
InChI=1S/C30H52O/c1-20-21(31)9-10-22-27(20,5)12-11-23-28(22,6)16-18-30(8)24-19-25(2,3)13-14-26(24,4)15-17-29(23,30)7/h20-24,31H,9-19H2,1-8H3/t20-,21-,22+,23-,24+,26+,27+,28-,29+,30-/m0/s1
4.3 InChlKey
XCDQFROEGGNAER-PFOIMGGJSA-N
4.4 Canonical SMILES
CC1C(CCC2C1(CCC3C2(CCC4(C3(CCC5(C4CC(CC5)(C)C)C)C)C)C)C)O
4.5 lsomeric SMILES
C[C@H]1[C@H](CC[C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C)C)C)C)C)O
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 |
| 赤芍 |
Red Peony root |
Radix Paeoniae Rubra |
| 贯众 |
root of Chinese Angelica |
Rhizoma Dryopteris crassirhizomae |
| 广藿香 |
Pogostemon Cablin (Blanco) Benth. |
- |
| 鬼箭羽 |
twig of Winged Euonymus |
Ramulus Euonymi |
| 海桐皮 |
bark of Oriental Variegated Coralbean |
Cortex erythrie |
| 鸡矢藤 |
Paederiae Scandentis Herba |
- |
| 鸡血藤 |
Suberect Spatholobus Stem |
Caulis Millettiae; Caulis spatholobi |
| 金沸草 |
All - grass of Japanese Inula |
Herba Inulae |
| 雷丸 |
Thunder Ball |
omphalia |
7. 相关靶点
8. 相关疾病
