3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
95 99 0 1 0 0 0 0 0999 V2000
4.6933 -1.0075 -0.3739 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4466 0.8014 0.3403 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3422 -0.7665 1.5581 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5127 0.7669 1.3445 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4554 0.5214 -0.4123 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9164 -0.8402 -0.2981 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1648 -2.6250 1.4221 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0708 -2.2578 1.1048 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9680 4.4780 1.6262 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7510 0.5506 1.1851 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7939 -0.1343 2.7558 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7945 -1.3381 0.9588 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5645 -3.3325 -0.7338 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0412 3.1905 -0.7108 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6745 -2.4510 -2.1472 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1460 -0.0299 -1.1144 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1475 -0.3177 0.0586 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4568 -0.8851 -1.0836 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2522 -1.8266 -0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3827 1.4792 -1.2855 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2088 -2.2887 -0.4842 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7720 -2.7502 -0.6741 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1026 0.5827 -0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0811 2.1708 -1.6743 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7526 -0.0112 1.4530 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1016 1.7550 -0.8393 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0011 -1.0399 -2.5211 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5671 -0.2442 -0.2837 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2674 0.2747 0.6791 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2572 2.5548 -0.9007 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4031 1.0829 0.6167 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3992 2.2223 -0.1766 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6016 3.1033 -0.2628 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8271 -0.5145 0.3391 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7914 -1.6809 0.5542 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1319 -0.4886 1.0667 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1040 -1.2091 1.1803 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3372 4.5360 0.2528 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1711 3.1665 -1.6939 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5869 1.0769 0.2600 C 0 0 1 0 0 0 0 0 0 0 0 0
8.6648 0.0055 0.4405 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6267 -0.3502 1.3549 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.3917 -1.6073 0.9403 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4919 -2.1035 -0.6360 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0127 -2.0442 -0.4748 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0900 2.2486 -0.5773 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0882 -2.4235 -2.0718 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6122 -0.3408 -2.0288 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1986 -1.9647 -0.5454 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4046 -2.2305 1.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1341 1.6861 -2.0548 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7188 1.9604 -0.3643 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4463 -2.3154 0.5865 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8790 -3.0289 -0.9406 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6523 -3.7679 -0.2835 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5539 -2.8121 -1.7479 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1485 1.9416 -2.7228 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2261 3.2558 -1.6019 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0806 -0.1507 2.3003 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0735 1.0343 1.5233 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6235 -0.6327 1.6710 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3189 -0.0775 -2.9373 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2390 -1.4579 -3.1885 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8677 -1.7093 -2.5744 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2442 3.4443 -1.5274 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4021 2.6968 0.3674 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4995 -0.1231 1.3126 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4935 -0.9516 1.9733 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9820 -2.2000 -0.3926 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6948 -1.2458 1.7293 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9732 -0.9910 2.2467 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2454 5.1431 0.1726 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5375 5.0362 -0.3029 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4791 3.6507 -2.3910 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3818 2.1600 -2.0725 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1086 3.7330 -1.7086 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2564 1.4714 1.2306 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0604 -0.3069 -0.5338 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0350 0.5322 0.8480 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2276 -2.4202 1.6574 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0551 -2.8705 0.0181 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4475 -1.3495 -1.2038 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3703 1.9173 -1.5828 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9463 2.7406 -0.1063 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9851 -2.1831 2.2694 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1961 -2.4869 0.1682 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8191 5.3930 1.9198 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4076 0.8434 2.0465 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4431 -1.6477 -2.7584 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4762 -3.3952 -2.3914 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4397 -0.9089 3.2249 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9702 -0.6062 0.3430 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1742 -3.9593 -0.1009 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3815 3.9246 -1.2499 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4396 -2.6490 -3.0697 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 1 0 0 0 0
1 34 1 0 0 0 0
2 28 2 0 0 0 0
3 29 1 0 0 0 0
3 68 1 0 0 0 0
4 31 1 0 0 0 0
4 36 1 0 0 0 0
5 34 1 0 0 0 0
5 40 1 0 0 0 0
6 36 1 0 0 0 0
6 44 1 0 0 0 0
7 35 1 0 0 0 0
7 85 1 0 0 0 0
8 37 1 0 0 0 0
8 86 1 0 0 0 0
9 38 1 0 0 0 0
9 87 1 0 0 0 0
10 41 1 0 0 0 0
10 88 1 0 0 0 0
11 42 1 0 0 0 0
11 91 1 0 0 0 0
12 43 1 0 0 0 0
12 92 1 0 0 0 0
13 45 1 0 0 0 0
13 93 1 0 0 0 0
14 46 1 0 0 0 0
14 94 1 0 0 0 0
15 47 1 0 0 0 0
15 95 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 20 1 0 0 0 0
16 48 1 0 0 0 0
17 19 1 0 0 0 0
17 23 1 0 0 0 0
17 25 1 0 0 0 0
18 21 1 0 0 0 0
18 27 1 0 0 0 0
18 28 1 0 0 0 0
19 22 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 24 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 22 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
23 26 1 0 0 0 0
23 29 2 0 0 0 0
24 26 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
26 30 2 0 0 0 0
27 62 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
29 31 1 0 0 0 0
30 32 1 0 0 0 0
30 65 1 0 0 0 0
31 32 2 0 0 0 0
32 33 1 0 0 0 0
33 38 1 0 0 0 0
33 39 1 0 0 0 0
33 66 1 0 0 0 0
34 35 1 0 0 0 0
34 67 1 0 0 0 0
35 37 1 0 0 0 0
35 69 1 0 0 0 0
36 42 1 0 0 0 0
36 70 1 0 0 0 0
37 41 1 0 0 0 0
37 71 1 0 0 0 0
38 72 1 0 0 0 0
38 73 1 0 0 0 0
39 74 1 0 0 0 0
39 75 1 0 0 0 0
39 76 1 0 0 0 0
40 41 1 0 0 0 0
40 46 1 0 0 0 0
40 77 1 0 0 0 0
41 78 1 0 0 0 0
42 43 1 0 0 0 0
42 79 1 0 0 0 0
43 45 1 0 0 0 0
43 80 1 0 0 0 0
44 45 1 0 0 0 0
44 47 1 0 0 0 0
44 81 1 0 0 0 0
45 82 1 0 0 0 0
46 83 1 0 0 0 0
46 84 1 0 0 0 0
47 89 1 0 0 0 0
47 90 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4aS,10aR)-5-hydroxy-7-[(2S)-1-hydroxypropan-2-yl]-1,4a-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
4.2 InChl
InChI=1S/C32H48O15/c1-13(10-33)15-9-14-5-6-18-31(2,19(14)22(38)27(15)46-28-25(41)23(39)20(36)16(11-34)44-28)7-4-8-32(18,3)30(43)47-29-26(42)24(40)21(37)17(12-35)45-29/h9,13,16-18,20-21,23-26,28-29,33-42H,4-8,10-12H2,1-3H3/t13-,16-,17-,18-,20-,21-,23+,24+,25-,26-,28+,29+,31+,32+/m1/s1
4.3 InChlKey
KJRLDWGHZUUHJO-BDONCRHMSA-N
4.4 Canonical SMILES
CC(CO)C1=C(C(=C2C(=C1)CCC3C2(CCCC3(C)C(=O)OC4C(C(C(C(O4)CO)O)O)O)C)O)OC5C(C(C(C(O5)CO)O)O)O
4.5 lsomeric SMILES
C[C@H](CO)C1=C(C(=C2C(=C1)CC[C@@H]3[C@@]2(CCC[C@]3(C)C(=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)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
7. 相关靶点
8. 相关疾病
