3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
85 89 0 1 0 0 0 0 0999 V2000
-4.8443 -0.4304 0.2530 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5076 1.4746 0.7072 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5079 -0.7538 1.0026 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3142 -1.0525 -0.3261 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1025 -1.2670 0.3915 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8497 0.3892 0.0802 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3523 0.7183 -0.3364 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0688 -0.1398 -0.0564 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2544 -0.4490 0.2247 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4457 -0.5814 0.4555 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3434 -2.1204 0.1265 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8168 1.5077 -0.2372 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9461 -2.4944 -0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5774 1.2389 0.3537 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7893 -1.8267 -0.2937 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4035 -2.1196 0.3209 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8091 -0.2103 0.1625 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7949 2.0380 0.3691 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1674 -1.1983 -1.8686 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0354 -1.3419 1.9487 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6054 0.0407 -0.3163 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4926 0.9389 -1.8610 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1240 1.1523 0.8457 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2957 2.3139 0.3080 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6260 1.5645 -0.1876 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3957 -0.2758 -1.2621 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5452 -1.3096 0.9785 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5695 -0.4086 -1.7789 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1036 1.8766 -0.1998 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6676 0.7018 0.5781 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1148 0.3955 0.2454 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2777 0.0666 -1.2419 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0269 1.5616 0.6391 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9038 0.3847 1.1762 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0952 -0.1369 -1.1467 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0398 -0.4754 1.3069 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5664 -0.3311 1.5177 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0518 -3.1087 -0.2506 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3565 -2.2047 1.2175 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1581 2.4673 0.1640 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7149 1.6437 -1.3184 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6355 -3.4178 0.4753 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9099 -2.6823 -1.1004 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2158 2.0414 -0.0111 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5452 1.3360 1.4445 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4051 -2.6245 0.1333 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9060 -1.9112 -1.3770 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1017 -2.5754 -0.3818 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6606 -2.5573 1.2947 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2776 2.8990 -0.0708 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4998 2.0056 1.4264 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7282 -2.1598 -2.1464 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1236 -1.1896 -2.3882 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5650 -0.4095 -2.3236 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5658 -0.4920 2.3807 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9297 -1.3804 2.4621 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5575 -2.2540 2.2554 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7711 0.0314 -2.3985 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5736 1.3216 -2.3112 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2557 1.6802 -2.1117 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9277 1.0617 1.9225 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6144 2.5696 -0.7083 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5156 3.2139 0.8972 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0974 2.0871 -0.9898 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2311 1.8905 0.7821 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4922 -0.2886 -1.2372 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0832 -1.1852 -1.7850 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1166 0.5810 -1.8759 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6107 -1.0787 1.0930 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1217 -1.4078 1.9843 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4904 -2.2879 0.4903 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6955 -1.4836 -1.9219 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4227 0.0256 -2.3155 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6851 -0.0765 -2.3265 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3315 2.8385 0.2696 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4384 1.9293 -1.2379 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5474 0.8625 1.6574 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6656 2.3065 1.1853 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6302 -0.7617 -1.5478 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1060 0.9200 -1.9021 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3007 -0.2805 -1.4358 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8125 2.4686 0.0652 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9250 1.7911 1.7059 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0798 1.3010 0.4799 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4380 -0.9475 0.7956 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 30 1 0 0 0 0
2 23 1 0 0 0 0
2 78 1 0 0 0 0
3 31 1 0 0 0 0
3 85 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 11 1 0 0 0 0
4 19 1 0 0 0 0
5 8 1 0 0 0 0
5 13 1 0 0 0 0
5 20 1 0 0 0 0
6 7 1 0 0 0 0
6 12 1 0 0 0 0
6 34 1 0 0 0 0
7 9 1 0 0 0 0
7 18 1 0 0 0 0
7 22 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 35 1 0 0 0 0
9 15 1 0 0 0 0
9 17 1 0 0 0 0
9 36 1 0 0 0 0
10 16 1 0 0 0 0
10 21 1 0 0 0 0
10 37 1 0 0 0 0
11 15 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 14 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 16 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
17 23 1 0 0 0 0
17 26 1 0 0 0 0
17 27 1 0 0 0 0
18 24 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
20 55 1 0 0 0 0
20 56 1 0 0 0 0
20 57 1 0 0 0 0
21 25 1 0 0 0 0
21 28 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
22 60 1 0 0 0 0
23 24 1 0 0 0 0
23 61 1 0 0 0 0
24 62 1 0 0 0 0
24 63 1 0 0 0 0
25 29 1 0 0 0 0
25 64 1 0 0 0 0
25 65 1 0 0 0 0
26 66 1 0 0 0 0
26 67 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
28 74 1 0 0 0 0
29 30 1 0 0 0 0
29 75 1 0 0 0 0
29 76 1 0 0 0 0
30 31 1 0 0 0 0
30 77 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
32 79 1 0 0 0 0
32 80 1 0 0 0 0
32 81 1 0 0 0 0
33 82 1 0 0 0 0
33 83 1 0 0 0 0
33 84 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,5R,8R,9R,10R,13R,14R,17S)-17-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
4.2 InChl
InChI=1S/C30H52O3/c1-25(2)21-12-17-29(7)22(27(21,5)15-13-23(25)31)10-9-19-20(11-16-28(19,29)6)30(8)18-14-24(33-30)26(3,4)32/h19-24,31-32H,9-18H2,1-8H3/t19-,20+,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1
4.3 InChlKey
RQBNSDSKUAGBOI-VVGBCXFDSA-N
4.4 Canonical SMILES
CC1(C2CCC3(C(C2(CCC1O)C)CCC4C3(CCC4C5(CCC(O5)C(C)(C)O)C)C)C)C
4.5 lsomeric SMILES
C[C@@]12CC[C@@H]([C@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)[C@@]5(CC[C@H](O5)C(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 |
| 龙脑膏香 |
Borneol Oil-Resin |
Dryobalanops aromatica |
7. 相关靶点
8. 相关疾病
