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
-3.3237 -0.8753 -0.3301 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8034 0.3454 1.0964 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4075 0.2845 -0.8110 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4264 0.8810 -0.1351 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1709 -0.4748 0.3186 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8373 0.7889 0.5184 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5890 -0.7183 -0.2098 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5139 0.4238 0.3236 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1737 -0.7178 0.4950 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0169 0.2303 -0.1088 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9404 -1.4631 -0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4634 1.9934 0.4414 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9321 1.8300 0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0387 1.4446 -0.1721 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4710 -1.1970 0.3266 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1144 -2.0970 0.2090 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1043 0.3287 -0.1568 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5641 -2.3095 -0.2144 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4954 1.0303 -1.6768 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9246 1.2845 0.6043 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9459 -1.4844 -0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1604 0.4199 -1.6421 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4501 2.7522 0.4944 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2172 0.7283 1.2182 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0958 0.4699 -1.3174 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8905 -0.3370 0.3638 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1925 -0.5899 -1.2426 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7748 -0.6923 1.2242 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8473 -0.5814 0.1408 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.8781 -1.6977 0.2696 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2490 -0.4669 1.4195 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7703 1.1023 1.5693 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5734 -0.7023 -1.3038 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5009 0.3417 1.4224 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4260 -1.0625 1.5062 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0051 -1.6828 -1.0889 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8156 -2.4166 0.5049 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4230 1.9798 1.5383 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0951 2.9787 0.1312 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0087 2.0434 -1.0641 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5189 2.6050 0.5109 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8105 1.6720 -1.2161 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3862 -1.2465 1.4234 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4986 -2.8866 -0.2372 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0359 -2.2122 1.2976 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9033 -3.2809 0.1660 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6278 -2.3666 -1.3071 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4700 0.8815 -2.1667 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1907 0.3192 -2.1341 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8208 2.0397 -1.9537 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3814 1.7700 1.4243 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1826 2.0924 -0.0925 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2473 -2.3794 0.5456 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0526 -1.7421 -1.0755 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1831 0.2486 -1.9860 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5196 -0.2587 -2.2109 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9050 1.4397 -1.9471 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6451 3.4902 0.4128 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3399 3.1717 0.0148 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6699 2.6186 1.5586 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9061 1.5649 1.3883 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9892 0.3052 2.2047 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5805 0.3771 -2.2806 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5710 1.4578 -1.2825 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7544 -0.7388 0.9059 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9425 -0.3990 -2.0193 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7625 -1.5777 -1.4510 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2306 -0.5893 2.2148 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2730 -1.6670 1.2003 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3590 0.3827 0.2622 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8801 -0.3966 -1.3192 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3651 -1.6649 1.2498 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6556 -1.5981 -0.4950 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4146 -2.6834 0.1548 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'R,6R,7S,8R,9S,12S,13S,16S,18S)-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-/m1/s1
4.3 InChlKey
GMBQZIIUCVWOCD-MFRNJXNGSA-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 |
| 白毛藤 |
Herba Solani Lyrati |
- |
| 川木通 |
Armand Clematis Stem |
Caulis Clematidis Armandii |
| 丹参 |
root of Ligulilobe sage |
Radix Salviae liguliobae |
| 剑麻 |
Cultivate Sisalan Agave East-1 |
Agave east - one |
| 挂金灯 |
Franchet Groundcherry |
Physalis alkekengi var. franchetii |
| 胡芦巴 |
Trigonellae Semen |
- |
| 蒺藜 |
Puncturevine Caltrop Fruit |
Fructus Tribuli |
| 剑麻 |
Sisal Hemp-plant |
Agave sisalana |
| 剑叶铁树叶 |
Strictleaf Dracaena Leaf |
Cordyline strcta |
| 金刚刺 |
Smilax scobinicaulis C.H. Wright |
- |
7. 相关靶点
8. 相关疾病
