3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 60 0 1 0 0 0 0 0999 V2000
2.0487 -0.3471 -0.6425 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1957 -0.0029 -0.1775 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9850 1.7665 2.2927 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2753 0.9105 1.3958 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1614 -1.8305 -2.4784 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4141 -0.0959 0.6212 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0847 -0.0707 0.4075 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9058 1.2159 1.2300 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6564 0.9057 -0.4076 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8923 -1.0247 1.0259 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0372 0.9281 -0.6044 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2730 -1.0023 0.8290 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3991 1.1427 1.4158 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1341 0.3258 0.4281 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4173 -0.3557 -0.5600 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8456 -0.0259 0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6314 1.9818 -1.4799 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1220 -2.0316 1.4998 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5298 0.2690 0.4533 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1010 -1.0686 -1.5457 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0083 3.2305 -0.7221 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3120 -3.2719 0.6625 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4948 -1.1255 -1.5232 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2070 -0.4623 -0.5233 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2309 3.7766 -0.5771 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4622 -3.7795 0.1795 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5359 5.0285 0.1955 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4318 3.1381 -1.2231 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5792 -5.0254 -0.6520 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7746 -3.0994 0.4664 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6650 -0.9313 1.2917 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4349 1.3836 2.2052 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7090 2.0814 0.5876 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0294 1.6452 -0.8996 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4456 -1.7871 1.6597 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8893 2.2775 -2.2352 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4412 1.5586 -2.0788 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6193 -2.3525 2.4239 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0444 -1.5820 1.8735 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5498 -1.5886 -2.3253 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1742 3.7442 -0.2445 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3946 -3.8145 0.4348 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2935 -0.5119 -0.5126 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5974 -0.8449 0.0767 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2192 0.7438 1.2321 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9893 5.7798 -0.4588 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2283 4.8130 1.0155 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6299 5.4647 0.6287 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7817 3.7620 -2.0525 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2818 2.1286 -1.6041 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2459 3.0641 -0.4925 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0417 -4.7969 -1.6175 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1905 -5.7739 -0.1377 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5987 -5.4716 -0.8482 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5298 -3.8516 0.7240 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1247 -2.5708 -0.4265 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7651 -2.3999 1.3021 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1172 -1.7634 -2.3112 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 15 1 0 0 0 0
2 16 1 0 0 0 0
2 44 1 0 0 0 0
3 13 2 0 0 0 0
4 19 1 0 0 0 0
4 45 1 0 0 0 0
5 23 1 0 0 0 0
5 58 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 31 1 0 0 0 0
7 9 2 0 0 0 0
7 10 1 0 0 0 0
8 13 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 11 1 0 0 0 0
9 34 1 0 0 0 0
10 12 2 0 0 0 0
10 35 1 0 0 0 0
11 16 2 0 0 0 0
11 17 1 0 0 0 0
12 16 1 0 0 0 0
12 18 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
14 19 2 0 0 0 0
15 20 2 0 0 0 0
17 21 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 22 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
19 24 1 0 0 0 0
20 23 1 0 0 0 0
20 40 1 0 0 0 0
21 25 2 0 0 0 0
21 41 1 0 0 0 0
22 26 2 0 0 0 0
22 42 1 0 0 0 0
23 24 2 0 0 0 0
24 43 1 0 0 0 0
25 27 1 0 0 0 0
25 28 1 0 0 0 0
26 29 1 0 0 0 0
26 30 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
30 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-5,7-dihydroxy-2-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C25H28O5/c1-14(2)5-7-16-9-18(10-17(25(16)29)8-6-15(3)4)22-13-21(28)24-20(27)11-19(26)12-23(24)30-22/h5-6,9-12,22,26-27,29H,7-8,13H2,1-4H3/t22-/m0/s1
4.3 InChlKey
LQHKFMYWTKORCE-QFIPXVFZSA-N
4.4 Canonical SMILES
CC(=CCC1=CC(=CC(=C1O)CC=C(C)C)C2CC(=O)C3=C(C=C(C=C3O2)O)O)C
4.5 lsomeric SMILES
CC(=CCC1=CC(=CC(=C1O)CC=C(C)C)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)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 |
| 阿比西尼亚刺桐 |
Abyssinia Coralbean |
Erythrina abyssinica |
7. 相关靶点
8. 相关疾病
