3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
74 78 0 1 0 0 0 0 0999 V2000
0.5367 0.2088 0.7868 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5843 1.2614 0.7187 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8437 3.6498 -0.5474 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0124 -2.1716 1.1493 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8320 -2.5459 -0.1027 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1221 -1.1027 0.9263 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9391 -1.3642 -0.3695 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0585 -0.2473 -0.5012 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8895 -1.4122 -0.1368 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9148 0.6823 0.7534 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0155 -2.6424 -1.3850 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0066 -1.5004 -1.5809 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0543 -1.7026 2.1600 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2285 -1.1578 1.3402 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9471 0.6271 -1.7818 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0528 -1.0481 2.1216 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4977 -3.9302 0.1075 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9957 -0.1058 2.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9040 1.8554 0.7390 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1360 -1.6693 -0.9771 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4319 -0.9718 -0.5270 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9267 1.8035 -1.7985 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8054 2.6745 -0.5506 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2860 -0.7532 -0.5081 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8103 -1.4798 -2.4615 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9423 0.7390 -0.5582 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0614 1.6430 -0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8072 3.1600 -0.1098 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9963 3.9813 0.3890 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5556 3.5191 0.6967 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5021 -3.0785 1.5312 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4339 -2.3401 -0.2485 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4089 -0.5000 -0.5087 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6092 -3.5670 -1.3307 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5848 -2.7615 -2.2844 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4574 -0.5738 -1.7731 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5985 -1.7154 -2.4783 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3942 -2.5579 2.7576 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6815 -0.9592 2.8720 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3669 -0.1007 1.5788 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1205 -1.6983 1.6735 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1205 0.0187 -2.6774 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9364 1.0423 -1.8722 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9769 -1.7183 2.9679 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2321 -3.9272 0.9191 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0023 -4.2765 -0.8011 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7442 -4.6874 0.3552 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7485 0.0542 2.7918 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9352 1.5076 0.8814 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7057 2.5312 1.5827 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5126 -2.6884 -0.8431 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2766 -0.2779 -0.5271 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5188 -1.5946 -1.4250 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5625 -1.6314 0.3378 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9581 1.4484 -1.9103 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7426 2.4185 -2.6885 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8506 3.2134 -0.5694 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6456 -1.0256 0.4891 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1506 -0.9261 -1.1639 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0889 -0.6772 -2.6436 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7181 -1.2340 -3.0250 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4401 -2.4064 -2.9055 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7515 1.0212 -1.6014 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0249 0.9654 -0.0197 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7631 4.1663 -1.3674 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9807 1.4171 -0.5803 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2631 1.3708 1.0203 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6294 3.4266 -1.1591 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8956 3.7488 -0.1909 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8009 5.0541 0.2886 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2094 3.7708 1.4425 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6271 3.1598 1.7290 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4167 4.6055 0.7291 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6509 3.1002 0.2463 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 6 1 0 0 0 0
2 10 1 0 0 0 0
3 23 1 0 0 0 0
3 65 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 13 1 0 0 0 0
4 31 1 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
5 17 1 0 0 0 0
6 7 1 0 0 0 0
6 16 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 32 1 0 0 0 0
8 10 1 0 0 0 0
8 15 1 0 0 0 0
8 21 1 0 0 0 0
9 14 1 0 0 0 0
9 20 1 0 0 0 0
9 33 1 0 0 0 0
10 18 1 0 0 0 0
10 19 1 0 0 0 0
11 12 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 14 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 22 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 18 2 0 0 0 0
16 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 48 1 0 0 0 0
19 23 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 25 1 0 0 0 0
20 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
22 23 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
23 57 1 0 0 0 0
24 26 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
26 27 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
27 28 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 30 1 0 0 0 0
28 68 1 0 0 0 0
29 69 1 0 0 0 0
29 70 1 0 0 0 0
29 71 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
(1S,5R,6R,10R,13S,15S)-6,10-dimethyl-5-[(2R)-6-methylheptan-2-yl]-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol
4.2 InChl
InChI=1S/C27H44O3/c1-18(2)7-6-8-19(3)21-9-10-22-24(21,4)13-12-23-25(5)14-11-20(28)17-26(25)15-16-27(22,23)30-29-26/h15-16,18-23,28H,6-14,17H2,1-5H3/t19-,20+,21-,22?,23?,24-,25-,26-,27+/m1/s1
4.3 InChlKey
FOISYVRNZSWLHL-ZBWLGSPESA-N
4.4 Canonical SMILES
C[C@H](CCCC(C)C)[C@H]1CCC2[C@@]1(CCC3[C@]24C=C[C@@]5([C@@]3(CC[C@@H](C5)O)C)OO4)C
4.5 lsomeric SMILES
-
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
7. 相关靶点
8. 相关疾病
