3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
79 83 0 1 0 0 0 0 0999 V2000
-2.3600 0.5654 -0.0461 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0227 2.1218 -1.2745 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9292 2.9288 -0.2833 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6104 -1.5123 0.9856 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3439 3.6423 0.0566 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0467 2.3101 2.5239 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0226 -0.6136 2.1609 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4136 5.3386 0.3473 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3164 4.9338 0.6486 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3850 3.5272 -1.6395 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5025 -0.9078 0.4144 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9548 0.4661 -3.2610 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3789 -1.2156 2.1892 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8117 -1.0198 3.3190 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7451 -3.9925 -3.0366 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9863 1.7449 -0.5537 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6534 2.5147 0.5886 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6435 1.6231 1.3382 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0070 0.2856 1.7165 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1094 4.1151 0.1099 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2949 -0.3490 0.5219 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3053 3.2950 -0.8990 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5118 4.4224 -0.4152 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1885 3.1630 -0.9564 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2611 2.4201 -1.9213 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9096 2.5773 -1.2426 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5091 -2.1440 1.1361 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7399 -3.1866 0.3189 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8684 1.0995 -2.3840 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2600 -2.9048 0.2725 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8652 -1.9359 2.5066 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6141 -2.1735 1.2739 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5269 -2.4508 0.1397 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9116 -2.2293 0.0562 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3824 -1.6411 2.4262 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2335 -1.9428 1.2055 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1137 -3.2048 -0.8685 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4984 -3.4256 -0.7854 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9712 -2.5726 1.2929 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6531 -2.7452 -1.0069 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6478 -3.7177 -1.9317 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0222 -3.4886 -1.9994 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1459 -3.7208 -3.0442 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7266 1.4629 -1.3143 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9074 2.8944 1.2967 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5554 1.4705 0.7490 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3103 0.4146 2.5534 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1653 3.5913 1.0715 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0914 3.9034 -1.7894 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0418 -0.6289 -0.2315 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4808 5.2082 -1.1791 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4738 2.5101 -0.1223 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0512 3.0272 -2.8125 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3280 3.4865 -1.6874 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4572 1.9724 -2.0384 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8769 -4.1864 0.7502 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1294 -3.2055 -0.7073 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0299 0.4284 -1.5348 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8146 1.2529 -2.9113 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3354 -1.0778 3.0027 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9901 -2.8203 3.1422 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0079 3.3175 -0.5753 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2599 2.4419 3.0799 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6523 -0.7421 1.4311 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9968 -4.0098 -1.5581 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3523 5.8193 -0.4957 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3492 4.2635 1.3523 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0598 -3.5146 1.8439 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5453 -1.8047 1.8238 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4506 -2.6978 0.3153 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1413 4.0953 -2.3902 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7240 -2.5790 -1.0033 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1690 -4.3010 -2.7163 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9233 -1.0588 -0.4492 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3534 -0.3794 -3.5291 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2546 -0.6102 2.6045 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5598 -4.1874 -3.9441 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3485 -2.6470 -3.1207 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6497 -4.1803 -2.1870 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 21 1 0 0 0 0
2 22 1 0 0 0 0
2 25 1 0 0 0 0
3 22 1 0 0 0 0
3 26 1 0 0 0 0
4 21 1 0 0 0 0
4 34 1 0 0 0 0
5 17 1 0 0 0 0
5 62 1 0 0 0 0
6 18 1 0 0 0 0
6 63 1 0 0 0 0
7 19 1 0 0 0 0
7 64 1 0 0 0 0
8 20 1 0 0 0 0
8 66 1 0 0 0 0
9 23 1 0 0 0 0
9 67 1 0 0 0 0
10 24 1 0 0 0 0
10 71 1 0 0 0 0
11 27 1 0 0 0 0
11 74 1 0 0 0 0
12 29 1 0 0 0 0
12 75 1 0 0 0 0
13 36 1 0 0 0 0
13 76 1 0 0 0 0
14 35 2 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 17 1 0 0 0 0
16 26 1 0 0 0 0
16 44 1 0 0 0 0
17 18 1 0 0 0 0
17 45 1 0 0 0 0
18 19 1 0 0 0 0
18 46 1 0 0 0 0
19 21 1 0 0 0 0
19 47 1 0 0 0 0
20 22 1 0 0 0 0
20 23 1 0 0 0 0
20 48 1 0 0 0 0
21 50 1 0 0 0 0
22 49 1 0 0 0 0
23 24 1 0 0 0 0
23 51 1 0 0 0 0
24 25 1 0 0 0 0
24 52 1 0 0 0 0
25 29 1 0 0 0 0
25 53 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
27 28 1 0 0 0 0
27 31 1 0 0 0 0
27 39 1 0 0 0 0
28 30 1 0 0 0 0
28 56 1 0 0 0 0
28 57 1 0 0 0 0
29 58 1 0 0 0 0
29 59 1 0 0 0 0
30 32 1 0 0 0 0
30 38 2 0 0 0 0
31 35 1 0 0 0 0
31 60 1 0 0 0 0
31 61 1 0 0 0 0
32 35 1 0 0 0 0
32 36 2 0 0 0 0
33 34 2 0 0 0 0
33 36 1 0 0 0 0
33 37 1 0 0 0 0
34 40 1 0 0 0 0
37 38 1 0 0 0 0
37 41 2 0 0 0 0
38 65 1 0 0 0 0
39 68 1 0 0 0 0
39 69 1 0 0 0 0
39 70 1 0 0 0 0
40 42 2 0 0 0 0
40 72 1 0 0 0 0
41 42 1 0 0 0 0
41 73 1 0 0 0 0
43 77 1 0 0 0 0
43 78 1 0 0 0 0
43 79 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,9-dihydroxy-6-methoxy-3-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,4-dihydroanthracen-1-one
4.2 InChl
InChI=1S/C28H36O15/c1-28(38)6-11-3-10-4-12(39-2)5-14(18(10)21(33)17(11)13(30)7-28)41-27-25(37)23(35)20(32)16(43-27)9-40-26-24(36)22(34)19(31)15(8-29)42-26/h3-5,15-16,19-20,22-27,29,31-38H,6-9H2,1-2H3/t15-,16-,19-,20-,22+,23+,24-,25-,26-,27-,28?/m1/s1
4.3 InChlKey
PZXAOBBHZRFNJH-GIQCOQNHSA-N
4.4 Canonical SMILES
CC1(CC2=CC3=CC(=CC(=C3C(=C2C(=O)C1)O)OC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)O)O)O)O)O)OC)O
4.5 lsomeric SMILES
CC1(CC2=CC3=CC(=CC(=C3C(=C2C(=O)C1)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)OC)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
