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
6.2748 0.4612 -0.9390 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6020 0.2354 -0.2938 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7642 -1.1144 -0.4047 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1271 -0.0485 -0.6480 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7675 -0.8266 -0.1010 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4453 0.3517 -0.8933 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7924 -1.2932 0.0517 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9677 1.2616 -1.2843 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3438 -2.0922 0.6531 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5022 1.5799 -0.9810 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8140 -2.4467 0.4301 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7537 0.7480 -0.0665 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0779 1.1936 -0.6809 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7012 -2.0564 -0.1339 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5810 -0.8931 1.3243 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5053 0.8750 1.1160 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9215 -1.8065 -1.7917 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0739 1.4666 0.4823 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6424 0.1739 1.0818 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5957 -0.4588 0.3875 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8569 -0.0382 -2.3408 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8177 -1.9144 -0.9492 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6094 1.8081 -0.7952 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1015 -1.7107 0.2922 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9596 -0.1540 1.0501 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8673 2.1872 -0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7237 0.9611 0.2826 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2503 2.2993 -0.0856 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4533 2.3193 1.6051 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6805 0.3182 2.4982 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8950 -1.3864 1.1572 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0672 -0.3180 -1.7139 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7801 -0.5227 0.9558 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5046 2.2154 -1.2465 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0645 0.9206 -2.3200 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2151 -1.6949 1.6660 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7862 -3.0361 0.6437 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8595 2.2790 -1.7483 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5486 2.1508 -0.0458 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8436 -3.2258 -0.3434 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1744 -2.9685 1.3271 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4043 1.2190 0.8648 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5214 2.1111 -0.8908 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6883 1.0504 -1.5860 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7436 -2.5231 -1.1222 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3350 -2.8175 0.5625 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9022 -0.5672 2.1162 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0914 -1.7764 1.7326 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8893 1.8980 1.0991 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0498 0.3143 1.8734 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4839 0.9630 1.4914 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7349 -1.1405 -2.6302 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2621 -2.6733 -1.8896 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9282 -2.1878 -1.9727 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4259 -0.2336 0.4321 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1485 0.3902 2.0322 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6650 -0.7753 -2.3648 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0373 -0.4377 -2.9302 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2086 0.8333 -2.9043 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5423 -1.1833 -1.3191 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3119 -2.3226 -1.8318 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3764 -2.7344 -0.4833 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0221 2.7168 -0.9674 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9259 1.4429 -1.7781 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6893 -2.5652 0.6117 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4443 2.8964 -0.6294 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5918 2.7066 0.9012 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5780 1.3003 0.8834 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8960 3.2504 -0.4993 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7710 1.7606 -0.8856 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9904 2.5256 0.6906 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9214 3.1872 1.2007 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2280 2.7025 2.2807 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7672 1.7493 2.2324 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0439 1.2077 2.5375 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1770 -0.4642 3.0788 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6144 0.5623 3.0181 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5069 -2.1309 1.8623 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0308 -1.8836 0.1901 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8864 -1.0949 1.5246 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0540 -0.0757 -0.7174 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
1 81 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 8 1 0 0 0 0
2 16 1 0 0 0 0
3 5 1 0 0 0 0
3 9 1 0 0 0 0
3 17 1 0 0 0 0
4 7 1 0 0 0 0
4 13 1 0 0 0 0
4 32 1 0 0 0 0
5 6 1 0 0 0 0
5 14 1 0 0 0 0
5 33 1 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
6 21 1 0 0 0 0
7 11 1 0 0 0 0
7 15 1 0 0 0 0
7 22 1 0 0 0 0
8 10 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 11 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 40 1 0 0 0 0
11 41 1 0 0 0 0
12 20 1 0 0 0 0
12 23 1 0 0 0 0
12 42 1 0 0 0 0
13 18 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 24 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 19 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
16 51 1 0 0 0 0
17 52 1 0 0 0 0
17 53 1 0 0 0 0
17 54 1 0 0 0 0
18 19 1 0 0 0 0
18 28 1 0 0 0 0
18 29 1 0 0 0 0
19 55 1 0 0 0 0
19 56 1 0 0 0 0
20 24 2 0 0 0 0
20 25 1 0 0 0 0
21 57 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 26 1 0 0 0 0
23 63 1 0 0 0 0
23 64 1 0 0 0 0
24 65 1 0 0 0 0
25 27 1 0 0 0 0
25 30 1 0 0 0 0
25 31 1 0 0 0 0
26 27 1 0 0 0 0
26 66 1 0 0 0 0
26 67 1 0 0 0 0
27 68 1 0 0 0 0
28 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
4. 国际命名与标识
4.1 IUPAC Name
(3S,6aS,6aS,6bR,8aR,12aR,14aR,14bS)-4,4,6a,6b,8a,11,11,14a-octamethyl-1,2,3,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydropicen-3-ol
4.2 InChl
InChI=1S/C30H50O/c1-25(2)13-14-27(5)15-17-29(7)22-11-9-20-21(10-12-24(31)26(20,3)4)28(22,6)16-18-30(29,8)23(27)19-25/h9,21-24,31H,10-19H2,1-8H3/t21-,22+,23-,24+,27-,28+,29-,30+/m1/s1
4.3 InChlKey
HFSACQSILLSUII-ISSAZSKYSA-N
4.4 Canonical SMILES
CC1(CCC2(CCC3(C4CC=C5C(C4(CCC3(C2C1)C)C)CCC(C5(C)C)O)C)C)C
4.5 lsomeric SMILES
C[C@@]12CC[C@@]3([C@H]4CC=C5[C@H]([C@@]4(CC[C@]3([C@@H]1CC(CC2)(C)C)C)C)CC[C@@H](C5(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 |
| 金荞麦 |
Wild Buckwheat Rhizome |
Rhizoma Fagopyri Cymosi |
| 金荞麦 |
Rhizome fagopyri dibotryis |
- |
7. 相关靶点
8. 相关疾病
