3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 64 0 1 0 0 0 0 0999 V2000
3.3593 0.6020 0.7007 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7309 -0.1703 -1.4094 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6802 2.4719 -0.8297 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4942 1.9694 2.0109 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3554 0.3214 -2.3466 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8523 0.3112 3.3867 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8795 -1.0776 -0.2126 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4182 -4.4775 0.1065 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8401 1.6432 -1.5541 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4390 -0.5647 1.8346 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7151 1.3228 0.2449 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9498 1.3831 -0.2627 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4104 1.8318 1.0956 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8137 0.9863 -1.2057 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4096 0.8130 1.6460 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8289 0.0382 -0.5216 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7700 1.2947 2.9444 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7360 -0.9920 -0.9674 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4143 -0.5636 -0.8243 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0691 -2.3101 -0.6532 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5670 -1.4437 -0.3712 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0879 -3.1929 -0.1996 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0320 0.8191 -1.1489 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2311 -2.7611 -0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2417 0.2276 -0.5095 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3914 1.1641 -0.9592 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6768 0.5122 -0.3097 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3955 -0.1649 0.6787 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3220 1.4603 -1.1075 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7509 0.1046 0.8681 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7842 -4.8540 -0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6774 1.7297 -0.9181 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3918 1.0518 0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0623 -1.7903 1.4557 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2949 2.3043 -0.6125 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6620 0.5564 -0.1493 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9402 2.8174 0.9825 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2997 1.8842 -1.5708 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8995 -0.1497 1.8460 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3320 -0.9171 -0.3241 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5094 1.4444 3.7354 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2154 2.2272 2.7966 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3840 2.7088 -0.2016 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1758 2.4792 2.7745 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6096 0.0683 -2.9173 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2000 0.1771 2.6778 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0973 -2.6167 -0.8076 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9935 -3.4507 0.2955 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6744 2.1869 -1.1787 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9123 -0.9007 1.3179 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8053 1.9930 -1.9015 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1107 2.4736 -1.5777 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8677 -5.9046 0.2367 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0928 -4.7947 -1.1098 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4442 -4.2827 0.6013 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3124 -2.5140 1.1208 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5760 -2.1983 2.3305 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7995 -1.6196 0.6649 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2695 1.9895 -1.6613 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8420 3.2902 -0.4617 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3499 2.3933 -0.3330 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 16 1 0 0 0 0
2 16 1 0 0 0 0
2 18 1 0 0 0 0
3 12 1 0 0 0 0
3 43 1 0 0 0 0
4 13 1 0 0 0 0
4 44 1 0 0 0 0
5 14 1 0 0 0 0
5 45 1 0 0 0 0
6 17 1 0 0 0 0
6 46 1 0 0 0 0
7 21 1 0 0 0 0
7 25 1 0 0 0 0
8 22 1 0 0 0 0
8 31 1 0 0 0 0
9 23 2 0 0 0 0
10 30 1 0 0 0 0
10 34 1 0 0 0 0
11 33 1 0 0 0 0
11 35 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 36 1 0 0 0 0
13 15 1 0 0 0 0
13 37 1 0 0 0 0
14 16 1 0 0 0 0
14 38 1 0 0 0 0
15 17 1 0 0 0 0
15 39 1 0 0 0 0
16 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 19 1 0 0 0 0
18 20 2 0 0 0 0
19 21 2 0 0 0 0
19 23 1 0 0 0 0
20 22 1 0 0 0 0
20 47 1 0 0 0 0
21 24 1 0 0 0 0
22 24 2 0 0 0 0
23 26 1 0 0 0 0
24 48 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
26 49 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
28 30 1 0 0 0 0
28 50 1 0 0 0 0
29 32 2 0 0 0 0
29 51 1 0 0 0 0
30 33 2 0 0 0 0
31 53 1 0 0 0 0
31 54 1 0 0 0 0
31 55 1 0 0 0 0
32 33 1 0 0 0 0
32 52 1 0 0 0 0
34 56 1 0 0 0 0
34 57 1 0 0 0 0
34 58 1 0 0 0 0
35 59 1 0 0 0 0
35 60 1 0 0 0 0
35 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(3,4-dimethoxyphenyl)-7-methoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
4.2 InChl
InChI=1S/C24H26O11/c1-30-12-7-17-20(18(8-12)34-24-23(29)22(28)21(27)19(10-25)35-24)13(26)9-15(33-17)11-4-5-14(31-2)16(6-11)32-3/h4-9,19,21-25,27-29H,10H2,1-3H3/t19-,21-,22+,23-,24-/m1/s1
4.3 InChlKey
VCKHKFVWKVWGMH-PFKOEMKTSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C=C3OC4C(C(C(C(O4)CO)O)O)O)OC)OC
4.5 lsomeric SMILES
COC1=C(C=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)OC
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 |
| 白木香 |
Chinese Eaglewood |
Aquilaria sinensis |
7. 相关靶点
8. 相关疾病
