3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
74 77 0 1 0 0 0 0 0999 V2000
4.1053 2.8095 -1.5477 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6026 2.2260 -0.1738 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7797 -2.5014 0.4817 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7417 -0.1067 -0.7169 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0211 -3.6527 0.1699 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5342 2.5418 -0.5274 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9834 -1.4939 -0.8055 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4458 -2.4294 0.2807 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4310 -1.5045 -0.3840 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1275 -0.3014 -0.4769 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6196 0.9280 -1.2838 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6025 -0.4548 -0.8024 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0247 -0.3450 0.3550 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7775 1.7380 -0.6417 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3411 1.7204 -1.5740 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3270 0.6250 -1.8680 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0851 0.9142 -0.5135 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0348 -2.0912 1.6752 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5179 -3.8998 0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2179 -0.1487 0.4705 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1584 -1.8311 -1.3164 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4212 2.3964 0.7000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2758 1.1654 1.1196 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7035 -0.1375 0.1516 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3443 1.5014 2.4933 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3168 1.0633 -0.1555 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4064 -1.3283 0.1758 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1343 0.3857 3.5181 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2576 2.8062 3.0239 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6806 1.0735 -0.4488 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7701 -1.3177 -0.1173 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4072 -0.1169 -0.4296 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5294 -2.5634 -0.0978 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3466 2.3296 -0.7757 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8195 -1.8745 -1.8067 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1370 -1.9289 -1.0906 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2851 -0.1023 0.5635 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9883 0.5811 -2.2629 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0579 -0.6311 0.5937 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5814 -0.1049 1.3185 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4964 2.2820 -2.5068 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0901 2.5078 -0.8804 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6860 0.9921 -1.9979 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5774 0.2056 -2.8548 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8659 1.5707 -0.1036 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4435 0.6521 -1.5188 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0524 -1.0572 2.0138 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0125 -2.4501 1.8473 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6776 -2.6331 2.3807 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7993 -4.1270 -0.9927 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2615 -4.3650 0.6970 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5478 -4.3713 0.2309 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0183 -0.9479 1.1956 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3189 -2.6224 -0.5785 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8586 -1.8493 -1.7144 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7575 -2.1148 -2.1905 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2376 3.0572 1.0194 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5488 3.0498 0.6201 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2733 1.6799 1.5084 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2363 2.0782 0.5619 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3140 1.0762 1.4024 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8319 3.3265 -1.1599 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4232 1.6624 2.3948 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6983 -0.5134 3.2531 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9237 0.1159 3.6052 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4828 0.6988 4.5085 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2034 3.0857 3.9775 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0886 3.6299 2.3222 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3365 2.7131 3.1877 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1835 2.9795 0.0173 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3178 -3.2645 0.2241 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6042 -2.5087 -0.3359 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7406 3.1160 -1.2548 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0252 0.7657 -1.0313 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 62 1 0 0 0 0
2 26 1 0 0 0 0
2 70 1 0 0 0 0
3 27 1 0 0 0 0
3 71 1 0 0 0 0
4 32 1 0 0 0 0
4 74 1 0 0 0 0
5 33 2 0 0 0 0
6 34 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 35 1 0 0 0 0
8 9 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
9 13 1 0 0 0 0
9 36 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 37 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
11 38 1 0 0 0 0
12 16 1 0 0 0 0
12 20 1 0 0 0 0
12 21 1 0 0 0 0
13 17 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 17 1 0 0 0 0
14 22 1 0 0 0 0
15 16 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 43 1 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
18 47 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
20 23 1 0 0 0 0
20 24 1 0 0 0 0
20 53 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
23 25 1 0 0 0 0
23 60 1 0 0 0 0
23 61 1 0 0 0 0
24 26 2 0 0 0 0
24 27 1 0 0 0 0
25 28 1 0 0 0 0
25 29 1 0 0 0 0
25 63 1 0 0 0 0
26 30 1 0 0 0 0
27 31 2 0 0 0 0
28 64 1 0 0 0 0
28 65 1 0 0 0 0
28 66 1 0 0 0 0
29 67 1 0 0 0 0
29 68 1 0 0 0 0
29 69 1 0 0 0 0
30 32 2 0 0 0 0
30 34 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
33 72 1 0 0 0 0
34 73 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[(1R)-1-[(1aR,4R,4aR,7S,7aS,7bR)-4-hydroxy-1,1,4,7-tetramethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-yl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde
4.2 InChl
InChI=1S/C28H40O6/c1-14(2)11-19(20-24(32)15(12-29)23(31)16(13-30)25(20)33)27(5)9-7-18-22(27)21-17(26(21,3)4)8-10-28(18,6)34/h12-14,17-19,21-22,31-34H,7-11H2,1-6H3/t17-,18-,19+,21-,22-,27-,28-/m1/s1
4.3 InChlKey
IBLPTYJTKWQCDX-MOTAWSDJSA-N
4.4 Canonical SMILES
CC(C)CC(C1=C(C(=C(C(=C1O)C=O)O)C=O)O)C2(CCC3C2C4C(C4(C)C)CCC3(C)O)C
4.5 lsomeric SMILES
CC(C)C[C@@H](C1=C(C(=C(C(=C1O)C=O)O)C=O)O)[C@]2(CC[C@@H]3[C@@H]2[C@H]4[C@H](C4(C)C)CC[C@@]3(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 |
| 按叶 |
Eucalyptus Leaf |
Eucalyptus globulus |
| 红芪 |
Hedysari Radix |
- |
| 金银花 |
Honeysuckle Flower |
Flos Lonicerae |
7. 相关靶点
8. 相关疾病
