3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
74 79 0 1 0 0 0 0 0999 V2000
-3.2712 1.0887 0.3677 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8496 0.0159 -1.0718 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0778 0.7134 -0.1359 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5003 -0.8504 0.0607 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1785 0.4766 -0.3482 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9122 -0.6399 -0.5622 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6138 0.6235 0.1662 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4716 -0.5795 -0.3190 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1459 0.8839 -0.4809 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9523 -0.5176 0.2520 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8587 1.5252 0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3072 -1.9862 -0.5867 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7768 -1.9572 -0.1337 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1425 -1.2384 0.1291 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3595 0.9621 0.5833 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2227 1.9550 -0.3221 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1325 -0.0556 0.1696 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7486 1.9379 -0.4261 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5501 -1.0549 1.5959 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8921 -1.1318 -0.8282 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8767 1.1749 0.7237 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0981 -1.3360 1.5587 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6510 -2.4928 -0.5719 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3772 -0.9098 -0.5718 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1087 -0.1702 1.3465 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6884 0.5711 -0.4147 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1602 0.9380 1.3119 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7498 1.1204 -1.1489 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8251 1.0504 -0.0638 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.7833 -0.1168 -0.3189 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2428 0.4989 -1.4501 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8847 -0.9200 -1.6243 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6126 0.6413 1.2624 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5393 -0.4496 -1.4107 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3876 1.2811 -1.4752 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8952 1.7082 1.1183 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6743 2.4873 -0.4493 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2765 -1.9004 -1.6805 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1349 -2.9590 -0.3402 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8072 -2.2686 0.9144 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3290 -2.7206 -0.6947 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9123 -1.5155 1.1606 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9341 1.2285 1.5626 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9164 2.7489 0.3713 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8193 2.2394 -1.3021 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0416 1.6610 -1.4461 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1231 2.9559 -0.2649 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9246 -2.0555 1.8410 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4305 -0.9720 2.0713 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1979 -0.3253 2.0924 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6610 -0.6975 -1.8099 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7055 -2.2086 -0.9228 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1083 2.2443 0.8110 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2205 0.7437 1.6732 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9846 -2.4107 1.3811 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0807 -1.2033 2.0218 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3495 -1.0303 2.2982 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5594 -2.8681 -0.0905 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8781 -2.3095 -1.6271 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8961 -3.2851 -0.5284 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7064 -1.4651 0.3151 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9599 -1.3229 -1.4046 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5698 -0.1127 2.2998 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6207 -1.1387 1.3159 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4809 1.1072 -1.3479 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9105 0.7656 2.0922 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6763 1.8938 1.5506 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2088 1.1037 -2.1433 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1828 2.0560 -1.0766 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4160 1.9743 -0.0932 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5683 0.3348 -0.8854 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5432 -0.1727 0.4676 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3032 0.0178 -1.2737 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2642 -1.0795 -0.3582 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 17 1 0 0 0 0
2 17 1 0 0 0 0
2 28 1 0 0 0 0
3 26 1 0 0 0 0
3 71 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 12 1 0 0 0 0
4 19 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 31 1 0 0 0 0
6 9 1 0 0 0 0
6 14 1 0 0 0 0
6 32 1 0 0 0 0
7 8 1 0 0 0 0
7 16 1 0 0 0 0
7 33 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 34 1 0 0 0 0
9 11 1 0 0 0 0
9 35 1 0 0 0 0
10 15 1 0 0 0 0
10 20 1 0 0 0 0
10 22 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 13 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 17 1 0 0 0 0
14 23 1 0 0 0 0
14 42 1 0 0 0 0
15 18 1 0 0 0 0
15 21 1 0 0 0 0
15 43 1 0 0 0 0
16 18 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 25 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 24 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 26 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
23 60 1 0 0 0 0
24 26 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
25 27 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
26 65 1 0 0 0 0
27 29 1 0 0 0 0
27 66 1 0 0 0 0
27 67 1 0 0 0 0
28 29 1 0 0 0 0
28 68 1 0 0 0 0
28 69 1 0 0 0 0
29 30 1 0 0 0 0
29 70 1 0 0 0 0
30 72 1 0 0 0 0
30 73 1 0 0 0 0
30 74 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-ol
4.2 InChl
InChI=1S/C27H44O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28H,5-15H2,1-4H3/t16-,17-,18+,19-,20+,21-,22-,23-,24-,25-,26-,27+/m0/s1
4.3 InChlKey
GMBQZIIUCVWOCD-WWASVFFGSA-N
4.4 Canonical SMILES
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)O)C)C)C)OC1
4.5 lsomeric SMILES
C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)OC1
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 |
| 胡芦巴 |
Trigonellae Semen |
- |
| 牛膝 |
root of Twotooth Achyranthes |
Radix Achyranthis bidentatae |
| 秦艽 |
root of Largeleaf Gentian |
Radix Gentiae macrophyllae |
| 天冬 |
Cochinchinese Asparagus Root |
Radix Asparagi |
| 天门冬 |
Cochinchinese Asparagus |
Asparagus cochinchinensis [Syn. Asparagus lucidus |
| 天然橡胶 |
Natural Rubber |
Gummi Elasticum |
| 知母 |
rhizome of Common Amarrhe |
Rhizoma Anemarrhee |
7. 相关靶点
8. 相关疾病
