3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 1 0 0 0 0 0999 V2000
0.0689 -0.4567 0.0195 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9941 2.0695 0.0721 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0188 2.1661 -2.1354 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5856 1.0956 0.7233 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1190 -1.3469 1.0783 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7600 1.6559 -0.8374 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9754 0.1313 -0.8024 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6919 1.6991 -0.5218 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6038 2.3848 0.2031 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0849 0.4648 -0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3258 -0.2504 -0.2556 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2534 0.7246 0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3743 0.2261 0.4110 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5949 2.7441 -0.6129 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6909 -1.6021 -0.1728 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2953 1.2708 0.3172 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9089 2.5211 -0.1932 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7656 -1.1039 0.9559 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5298 0.3577 0.5662 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9587 -1.9689 0.2806 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8790 -0.9891 0.6459 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2727 -2.0507 -0.1053 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7532 -3.2359 -0.4785 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8812 1.3961 2.0851 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3129 -4.1306 -1.5478 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5183 -3.7724 0.1956 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8805 -0.2949 -1.8125 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2897 2.1603 1.2317 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5148 3.4695 0.0707 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2950 3.7152 -0.9918 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9626 2.0284 -2.3254 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9903 -2.3781 -0.4719 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6333 3.3292 -0.2583 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5663 -0.9975 1.6969 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9411 -1.5127 1.5463 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2451 1.1267 0.8483 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2250 -3.0209 0.3374 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1761 -1.7200 -0.6175 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8446 0.9436 2.3351 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1201 1.0005 2.7653 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9601 2.4801 2.2135 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6242 -0.5426 1.2879 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2225 -3.7097 -1.9889 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5657 -5.1109 -1.1313 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5838 -4.2679 -2.3526 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9220 -3.0307 0.7273 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8465 -4.2065 -0.5543 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7919 -4.5652 0.8995 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 10 1 0 0 0 0
2 9 1 0 0 0 0
2 12 1 0 0 0 0
3 6 1 0 0 0 0
3 31 1 0 0 0 0
4 16 1 0 0 0 0
4 24 1 0 0 0 0
5 21 1 0 0 0 0
5 42 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
7 11 1 0 0 0 0
7 27 1 0 0 0 0
8 10 2 0 0 0 0
8 14 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 13 1 0 0 0 0
11 12 2 0 0 0 0
11 15 1 0 0 0 0
12 19 1 0 0 0 0
13 16 2 0 0 0 0
13 18 1 0 0 0 0
14 17 2 0 0 0 0
14 30 1 0 0 0 0
15 20 2 0 0 0 0
15 32 1 0 0 0 0
16 17 1 0 0 0 0
17 33 1 0 0 0 0
18 22 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
19 21 2 0 0 0 0
19 36 1 0 0 0 0
20 21 1 0 0 0 0
20 37 1 0 0 0 0
22 23 2 0 0 0 0
22 38 1 0 0 0 0
23 25 1 0 0 0 0
23 26 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6aS,11aS)-9-methoxy-10-(3-methylbut-2-enyl)-6,11a-dihydro-[1]benzofuro[3,2-c]chromene-3,6a-diol
4.2 InChl
InChI=1S/C21H22O5/c1-12(2)4-6-14-17(24-3)9-8-16-19(14)26-20-15-7-5-13(22)10-18(15)25-11-21(16,20)23/h4-5,7-10,20,22-23H,6,11H2,1-3H3/t20-,21+/m0/s1
4.3 InChlKey
ZHPYEBFYLDGZKF-LEWJYISDSA-N
4.4 Canonical SMILES
CC(=CCC1=C(C=CC2=C1OC3C2(COC4=C3C=CC(=C4)O)O)OC)C
4.5 lsomeric SMILES
CC(=CCC1=C(C=CC2=C1O[C@@H]3[C@]2(COC4=C3C=CC(=C4)O)O)OC)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 |
| 鸡冠刺桐 |
Extreme-wide Coralbean |
Erythrina latissima |
| 亚洲文殊兰 |
Grand Crinum |
Crinum asiaticum |
7. 相关靶点
8. 相关疾病
