3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 62 0 1 0 0 0 0 0999 V2000
0.9512 -0.0379 0.6945 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8943 -0.3918 -0.5476 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1106 2.2936 1.8027 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1717 -3.1356 0.9647 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6466 -1.9860 2.2635 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0520 2.1363 1.8648 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0814 1.4028 -0.7348 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8318 -1.4491 -2.9053 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3505 1.7499 -0.9020 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1282 -2.1708 0.0112 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1495 -0.6639 -0.2963 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2078 -0.0281 -0.2497 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1904 -0.8876 0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5831 -2.1849 0.4800 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1013 0.5848 0.1230 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8961 1.2348 1.2555 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7715 -2.7704 1.0928 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0440 -3.0044 -1.2751 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2248 1.7976 0.7506 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9735 0.7707 -0.0992 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0523 0.1727 -1.1653 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5101 -0.5077 0.3880 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5410 1.2757 -0.5840 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8460 0.8031 0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8689 1.6888 -0.4337 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7431 -0.9384 -1.9496 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5428 -1.4545 0.8970 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2592 1.2733 0.2027 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2258 3.0950 -0.7953 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0103 1.3321 -1.1284 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5561 -0.5436 -1.3095 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7602 1.3460 -0.5920 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0661 0.5159 2.0658 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8213 -2.7596 0.7827 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4992 -3.8036 1.3347 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7288 -2.6295 -2.0447 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3131 -4.0501 -1.0868 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9709 -2.9861 -1.6873 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0691 2.7280 0.1920 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3743 -0.0201 0.5467 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7260 0.9402 -1.8803 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7788 1.9559 -0.9517 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0287 -1.7630 -1.2879 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6306 -0.5695 -2.4723 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6449 -1.3606 1.9824 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5191 -1.2982 0.4277 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3201 -2.4951 0.6534 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2857 2.2619 0.6776 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8331 0.6815 0.9241 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9426 2.9405 1.0964 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2351 -2.1442 2.6407 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1941 1.3316 2.3918 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7417 3.1362 -1.7574 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8209 3.5889 -0.0230 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3217 3.7073 -0.9004 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7354 2.0973 -1.3209 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0386 0.3412 -1.5951 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5597 2.0262 -1.8395 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2893 -2.1585 -3.3880 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7972 1.7571 -1.7657 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 15 1 0 0 0 0
2 15 1 0 0 0 0
2 21 1 0 0 0 0
3 16 1 0 0 0 0
3 50 1 0 0 0 0
4 14 2 0 0 0 0
5 17 1 0 0 0 0
5 51 1 0 0 0 0
6 19 1 0 0 0 0
6 52 1 0 0 0 0
7 20 1 0 0 0 0
7 56 1 0 0 0 0
8 26 1 0 0 0 0
8 59 1 0 0 0 0
9 30 1 0 0 0 0
9 60 1 0 0 0 0
10 11 1 0 0 0 0
10 14 1 0 0 0 0
10 17 1 0 0 0 0
10 18 1 0 0 0 0
11 12 1 0 0 0 0
11 31 1 0 0 0 0
12 13 2 0 0 0 0
12 23 1 0 0 0 0
13 14 1 0 0 0 0
13 22 1 0 0 0 0
15 16 1 0 0 0 0
15 32 1 0 0 0 0
16 19 1 0 0 0 0
16 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
19 20 1 0 0 0 0
19 39 1 0 0 0 0
20 21 1 0 0 0 0
20 40 1 0 0 0 0
21 26 1 0 0 0 0
21 41 1 0 0 0 0
22 24 2 0 0 0 0
22 27 1 0 0 0 0
23 25 2 0 0 0 0
23 42 1 0 0 0 0
24 25 1 0 0 0 0
24 28 1 0 0 0 0
25 29 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
28 30 1 0 0 0 0
28 48 1 0 0 0 0
28 49 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
30 57 1 0 0 0 0
30 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R)-6-(2-hydroxyethyl)-2-(hydroxymethyl)-2,5,7-trimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-inden-1-one
4.2 InChl
InChI=1S/C21H30O9/c1-9-6-12-14(10(2)11(9)4-5-22)18(28)21(3,8-24)19(12)30-20-17(27)16(26)15(25)13(7-23)29-20/h6,13,15-17,19-20,22-27H,4-5,7-8H2,1-3H3/t13-,15-,16+,17-,19-,20+,21+/m1/s1
4.3 InChlKey
BAJYZVANUBPHAA-XPBFNSCUSA-N
4.4 Canonical SMILES
CC1=CC2=C(C(=C1CCO)C)C(=O)[C@]([C@@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)(C)CO
4.5 lsomeric SMILES
-
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
7. 相关靶点
8. 相关疾病
