3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
76 79 0 1 0 0 0 0 0999 V2000
-2.0137 0.1256 2.8541 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9771 -0.8526 0.5192 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6800 0.6847 0.0940 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6129 -2.9174 -0.5146 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0233 -0.8955 -0.7610 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4790 -2.3049 -0.2134 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0664 0.3272 -1.2541 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2598 -1.8815 1.5094 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0295 1.3815 -0.4177 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1544 3.3151 -0.5479 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2670 1.1839 0.2226 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7677 -0.3114 0.2705 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6431 -0.5519 0.9333 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7768 1.2244 -0.2490 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1162 1.8148 1.6295 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7015 0.1988 2.2974 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9595 -1.0089 -1.0980 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2844 1.6654 2.2147 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4751 2.0659 -0.7852 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4085 -0.9336 -1.5877 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9373 0.4749 -1.5628 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8399 -0.1733 0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8129 -2.0677 1.2394 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8079 0.6980 0.7621 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4925 1.0423 -2.6450 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1992 0.9647 0.2900 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1358 -0.5822 -0.2688 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1512 -1.6954 -0.0104 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1065 0.0089 0.0812 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4834 -1.4043 -0.7014 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8319 1.0278 -0.6782 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9550 0.0216 -0.4160 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9402 -1.4581 0.1903 C 0 0 1 0 0 0 0 0 0 0 0 0
7.4763 0.2975 -0.3850 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0203 -1.9290 -0.7570 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2411 2.4449 -0.2891 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4670 -0.8221 0.9504 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0226 2.2849 -0.4160 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3911 2.8763 1.6030 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7935 1.3341 2.3425 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0316 -0.3072 3.0055 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6856 -2.0669 -1.0320 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3067 -0.5678 -1.8583 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0207 2.2486 1.6518 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2990 2.0999 3.2228 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9202 3.0663 -0.8528 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5629 2.2222 -0.4956 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4674 1.6512 -1.7969 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0280 -1.5743 -0.9553 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4618 -1.3584 -2.5976 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0359 0.9004 0.0458 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6653 -0.4836 -0.9991 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0826 -2.4664 1.7311 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9733 -2.6546 0.3284 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6486 -2.2753 1.9177 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6410 -0.3556 1.0029 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7214 1.2397 1.7095 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9907 0.5635 3.7219 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5920 0.4989 -3.5785 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8611 2.0623 -2.6214 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4749 2.0069 0.1453 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8565 -0.5756 -1.3318 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2996 -1.8361 1.0668 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4124 -1.5837 -1.7806 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5497 1.0362 -1.7399 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2990 0.0950 0.6230 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9636 -1.8545 -0.0829 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4899 -2.8654 -0.4406 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6530 -2.0379 -1.7838 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4704 -2.8125 -1.4708 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1080 2.7848 -0.8636 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4688 2.5053 0.7804 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5531 -2.1818 0.7483 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7680 0.2782 -2.1784 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2289 -2.8535 1.5203 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4348 4.2094 -0.2891 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 58 1 0 0 0 0
2 22 1 0 0 0 0
2 27 1 0 0 0 0
3 27 1 0 0 0 0
3 31 1 0 0 0 0
4 28 1 0 0 0 0
4 70 1 0 0 0 0
5 34 1 0 0 0 0
5 35 1 0 0 0 0
6 30 1 0 0 0 0
6 73 1 0 0 0 0
7 32 1 0 0 0 0
7 74 1 0 0 0 0
8 33 1 0 0 0 0
8 75 1 0 0 0 0
9 34 2 0 0 0 0
10 36 1 0 0 0 0
10 76 1 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
11 19 1 0 0 0 0
12 13 1 0 0 0 0
12 17 1 0 0 0 0
12 37 1 0 0 0 0
13 16 1 0 0 0 0
13 22 1 0 0 0 0
13 23 1 0 0 0 0
14 21 1 0 0 0 0
14 24 1 0 0 0 0
14 38 1 0 0 0 0
15 18 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 18 1 0 0 0 0
16 41 1 0 0 0 0
17 20 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 21 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 25 2 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
24 26 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
26 29 2 0 0 0 0
26 61 1 0 0 0 0
27 28 1 0 0 0 0
27 62 1 0 0 0 0
28 30 1 0 0 0 0
28 63 1 0 0 0 0
29 33 1 0 0 0 0
29 34 1 0 0 0 0
30 32 1 0 0 0 0
30 64 1 0 0 0 0
31 32 1 0 0 0 0
31 36 1 0 0 0 0
31 65 1 0 0 0 0
32 66 1 0 0 0 0
33 35 1 0 0 0 0
33 67 1 0 0 0 0
35 68 1 0 0 0 0
35 69 1 0 0 0 0
36 71 1 0 0 0 0
36 72 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3E,4S)-3-[2-[(4aS,5R,6R,8aS)-6-hydroxy-5,8a-dimethyl-2-methylidene-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one
4.2 InChl
InChI=1S/C26H40O10/c1-13-4-7-18-25(2,15(13)6-5-14-16(28)11-34-23(14)33)9-8-19(29)26(18,3)12-35-24-22(32)21(31)20(30)17(10-27)36-24/h5,15-22,24,27-32H,1,4,6-12H2,2-3H3/b14-5+/t15?,16-,17-,18+,19-,20-,21+,22-,24-,25+,26+/m1/s1
4.3 InChlKey
VUEPOIYXKZTLMD-JXJPMOHRSA-N
4.4 Canonical SMILES
CC12CCC(C(C1CCC(=C)C2CC=C3C(COC3=O)O)(C)COC4C(C(C(C(O4)CO)O)O)O)O
4.5 lsomeric SMILES
C[C@@]12CC[C@H]([C@@]([C@H]1CCC(=C)C2C/C=C/3\[C@@H](COC3=O)O)(C)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
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 |
| 沉香 |
Oily wood of Agalloch Eaglewood |
Lignum Aquilariae Resitum |
| 穿心莲 |
all-grass of Common Androgrphis |
Herba andrographitis |
7. 相关靶点
8. 相关疾病
