3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 73 0 1 0 0 0 0 0999 V2000
3.8472 -0.0033 -0.1689 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4492 0.6387 -2.6651 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5013 1.8688 -0.2702 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2759 1.0589 1.8284 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3149 2.9672 1.3712 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8168 -1.4897 -2.2389 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2450 1.8361 0.6007 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0069 -2.1347 3.0882 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9057 -2.5948 -0.2118 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4676 -1.6282 2.3638 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3766 -0.0405 1.1104 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9041 5.1128 -2.0828 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4225 -3.8749 -0.9585 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9088 0.4526 -1.3596 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1061 1.7304 -0.5438 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4227 0.1042 -1.4721 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3325 1.6712 0.7733 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8868 1.2275 0.5495 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2073 -1.2290 -2.1813 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9734 0.6554 1.8342 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9987 1.4394 1.2166 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6176 -0.5412 2.4579 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3332 1.0242 1.2243 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2926 -2.1846 -1.1845 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6870 -0.1707 1.8469 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2862 -0.9587 2.4664 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0979 -0.5865 1.8385 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5777 1.4558 0.6006 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8417 -2.3600 -1.4222 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0485 0.3248 1.1568 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4489 2.4145 -0.1024 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0971 -3.0068 -0.5143 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0508 3.4575 0.6019 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6725 2.2789 -1.4728 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3540 -3.2352 -0.6317 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8758 4.3642 -0.0636 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4974 3.1856 -2.1384 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0991 4.2283 -1.4339 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0990 -2.4396 -1.4866 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9447 -4.2410 0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4727 -2.6557 -1.5969 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3182 -4.4571 0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0823 -3.6645 -0.8509 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4631 -0.3689 -0.8891 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8150 2.6155 -1.1229 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8773 0.8774 -2.0305 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8372 1.0024 1.4806 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3477 2.0030 -0.0104 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5775 -1.1838 -3.2108 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7423 -2.0459 -1.6814 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9584 1.3610 -3.0931 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9649 1.8897 -1.1249 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8716 3.5770 0.7570 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2611 2.3816 0.7431 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3818 -1.1493 2.9360 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4432 -1.9547 -2.3448 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9493 -2.3423 2.9965 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5609 -3.4150 0.3807 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8859 3.5765 1.6701 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2106 1.4708 -2.0351 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8872 0.6329 0.6331 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3417 5.1744 0.4906 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6635 3.0686 -3.2059 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6717 -1.6279 -2.0668 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3628 -4.8661 0.7879 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0583 -2.0267 -2.2621 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7875 -5.2439 0.5899 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9465 4.8689 -3.0234 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7916 -3.2370 -1.5932 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 18 1 0 0 0 0
2 14 1 0 0 0 0
2 51 1 0 0 0 0
3 15 1 0 0 0 0
3 52 1 0 0 0 0
4 18 1 0 0 0 0
4 20 1 0 0 0 0
5 17 1 0 0 0 0
5 53 1 0 0 0 0
6 19 1 0 0 0 0
6 24 1 0 0 0 0
7 23 1 0 0 0 0
7 28 1 0 0 0 0
8 26 1 0 0 0 0
8 57 1 0 0 0 0
9 24 2 0 0 0 0
10 27 2 0 0 0 0
11 30 1 0 0 0 0
11 61 1 0 0 0 0
12 38 1 0 0 0 0
12 68 1 0 0 0 0
13 43 1 0 0 0 0
13 69 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 44 1 0 0 0 0
15 17 1 0 0 0 0
15 45 1 0 0 0 0
16 19 1 0 0 0 0
16 46 1 0 0 0 0
17 18 1 0 0 0 0
17 47 1 0 0 0 0
18 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 21 1 0 0 0 0
20 22 2 0 0 0 0
21 23 2 0 0 0 0
21 54 1 0 0 0 0
22 26 1 0 0 0 0
22 55 1 0 0 0 0
23 25 1 0 0 0 0
24 29 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
27 30 1 0 0 0 0
28 30 2 0 0 0 0
28 31 1 0 0 0 0
29 32 2 0 0 0 0
29 56 1 0 0 0 0
31 33 2 0 0 0 0
31 34 1 0 0 0 0
32 35 1 0 0 0 0
32 58 1 0 0 0 0
33 36 1 0 0 0 0
33 59 1 0 0 0 0
34 37 2 0 0 0 0
34 60 1 0 0 0 0
35 39 2 0 0 0 0
35 40 1 0 0 0 0
36 38 2 0 0 0 0
36 62 1 0 0 0 0
37 38 1 0 0 0 0
37 63 1 0 0 0 0
39 41 1 0 0 0 0
39 64 1 0 0 0 0
40 42 2 0 0 0 0
40 65 1 0 0 0 0
41 43 2 0 0 0 0
41 66 1 0 0 0 0
42 43 1 0 0 0 0
42 67 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
4.2 InChl
InChI=1S/C30H26O13/c31-16-6-1-14(2-7-16)3-10-22(34)40-13-21-24(35)26(37)28(39)30(43-21)41-18-11-19(33)23-20(12-18)42-29(27(38)25(23)36)15-4-8-17(32)9-5-15/h1-12,21,24,26,28,30-33,35,37-39H,13H2/b10-3+/t21-,24-,26+,28-,30-/m1/s1
4.3 InChlKey
GVLNXQDHAFPPFW-HESOAOHTSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C=CC(=O)OCC2C(C(C(C(O2)OC3=CC(=C4C(=C3)OC(=C(C4=O)O)C5=CC=C(C=C5)O)O)O)O)O)O
4.5 lsomeric SMILES
C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=C3)OC(=C(C4=O)O)C5=CC=C(C=C5)O)O)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 |
| 白木香 |
Chinese Eaglewood |
Aquilaria sinensis |
7. 相关靶点
8. 相关疾病
