3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
94 97 0 1 0 0 0 0 0999 V2000
1.0717 -2.4370 -0.7728 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0762 -1.3934 -3.0086 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0813 -4.5780 -0.6133 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9329 -2.8276 3.3392 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5395 0.0750 -1.4944 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1709 -3.2724 0.3256 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8595 1.7851 0.0799 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1704 -1.9682 2.6359 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9719 -4.1321 1.9473 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1130 2.1905 -2.4733 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8567 3.5299 1.2857 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2033 1.8154 0.3056 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7652 0.5394 2.1420 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7052 2.6521 -1.3801 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0505 -3.1933 -0.2898 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3256 -2.7647 -0.1671 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2811 -2.5098 1.3462 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1989 -2.9804 1.2213 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1001 -3.2482 1.9854 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2676 -2.6501 -1.0819 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5786 -3.4461 -0.9555 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1942 -1.7250 -1.9257 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5910 -3.0949 -2.0560 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4348 -1.9852 -0.9068 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6859 -1.5551 -1.7183 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4560 -0.4557 -0.7280 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5499 -2.9861 1.9907 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4870 0.7358 -0.6599 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6433 1.2876 -1.4984 C 0 0 2 0 0 0 0 0 0 0 0 0
7.6506 2.0091 -0.5924 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9461 3.0422 0.3029 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1769 -0.4095 -0.9400 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7462 2.4012 1.0189 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2017 0.2112 -1.2117 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9394 3.4356 1.7979 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7989 -0.4951 0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3653 0.8797 -0.4041 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3106 0.6634 1.0129 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1088 1.4315 -0.8538 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7577 2.0301 -0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5684 3.0533 0.9600 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6315 4.1469 0.4299 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0542 2.5039 -0.4517 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0214 3.3631 0.6229 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2120 3.8609 0.8376 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9476 3.0397 0.3929 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2767 3.4256 -0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5183 -3.8294 -0.3578 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1468 -1.4415 1.5528 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9810 -3.6279 1.6340 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5063 -1.9456 1.4239 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2925 -4.3284 2.0033 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9853 -2.6266 -2.1440 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4300 -1.6042 -0.7918 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3556 -4.5139 -1.0591 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5035 -0.9521 -1.6214 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3965 -3.8400 -2.0308 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1116 -3.1870 -3.0381 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3557 -2.2037 -1.9815 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4150 -2.3781 -0.6063 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2825 -2.4538 -1.5944 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5985 -0.2514 0.3400 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1037 -4.6895 -1.5609 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8849 -0.0074 0.0456 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1215 0.4695 -2.0504 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1403 1.2652 0.0494 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1803 -3.3206 3.7082 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6090 3.8885 -0.3103 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0203 0.5635 -1.3984 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0896 1.6423 1.7346 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9856 -3.8027 0.3485 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9598 0.0953 -2.2663 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0512 2.9688 2.2383 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5780 4.2299 1.1354 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5223 3.8877 2.6051 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0037 -2.2593 3.0636 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3069 3.4004 -1.9461 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3662 3.1062 -0.7503 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9493 -1.4660 0.7097 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8446 2.4476 -3.0595 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6057 0.9811 0.6512 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4675 4.3274 1.6818 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1405 1.3069 -1.9052 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5133 2.1404 1.0306 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4521 2.9634 2.0477 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9211 5.1262 0.8281 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7049 4.2042 -0.6636 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3083 2.3715 -1.5011 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1693 3.4206 -0.4611 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6786 2.5666 0.9875 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3399 4.3086 1.0722 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9767 3.9721 1.8937 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7008 3.1567 1.4457 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5310 3.2970 -1.0687 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 16 1 0 0 0 0
2 22 1 0 0 0 0
2 25 1 0 0 0 0
3 15 1 0 0 0 0
3 63 1 0 0 0 0
4 19 1 0 0 0 0
4 67 1 0 0 0 0
5 26 1 0 0 0 0
5 28 1 0 0 0 0
6 21 1 0 0 0 0
6 71 1 0 0 0 0
7 28 1 0 0 0 0
7 33 1 0 0 0 0
8 27 1 0 0 0 0
8 76 1 0 0 0 0
9 27 2 0 0 0 0
10 29 1 0 0 0 0
10 80 1 0 0 0 0
11 31 1 0 0 0 0
11 82 1 0 0 0 0
12 38 1 0 0 0 0
12 41 1 0 0 0 0
13 38 2 0 0 0 0
14 30 1 0 0 0 0
14 77 1 0 0 0 0
14 78 1 0 0 0 0
15 18 1 0 0 0 0
15 20 1 0 0 0 0
16 17 1 0 0 0 0
16 24 1 0 0 0 0
16 48 1 0 0 0 0
17 19 1 0 0 0 0
17 27 1 0 0 0 0
17 49 1 0 0 0 0
18 19 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 52 1 0 0 0 0
20 21 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
21 23 1 0 0 0 0
21 55 1 0 0 0 0
22 23 1 0 0 0 0
22 25 1 0 0 0 0
22 56 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
24 26 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
25 32 1 0 0 0 0
25 61 1 0 0 0 0
26 34 1 0 0 0 0
26 62 1 0 0 0 0
28 29 1 0 0 0 0
28 64 1 0 0 0 0
29 30 1 0 0 0 0
29 65 1 0 0 0 0
30 31 1 0 0 0 0
30 66 1 0 0 0 0
31 33 1 0 0 0 0
31 68 1 0 0 0 0
32 36 2 0 0 0 0
32 69 1 0 0 0 0
33 35 1 0 0 0 0
33 70 1 0 0 0 0
34 37 2 0 0 0 0
34 72 1 0 0 0 0
35 73 1 0 0 0 0
35 74 1 0 0 0 0
35 75 1 0 0 0 0
36 38 1 0 0 0 0
36 79 1 0 0 0 0
37 39 1 0 0 0 0
37 81 1 0 0 0 0
39 40 2 0 0 0 0
39 83 1 0 0 0 0
40 43 1 0 0 0 0
40 84 1 0 0 0 0
41 42 1 0 0 0 0
41 44 1 0 0 0 0
41 85 1 0 0 0 0
42 45 1 0 0 0 0
42 86 1 0 0 0 0
42 87 1 0 0 0 0
43 46 2 0 0 0 0
43 88 1 0 0 0 0
44 89 1 0 0 0 0
44 90 1 0 0 0 0
44 91 1 0 0 0 0
45 47 2 0 0 0 0
45 92 1 0 0 0 0
46 47 1 0 0 0 0
46 93 1 0 0 0 0
47 94 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,3S,5R,7R,8E,12R,14E,16E,18E,20E,22R,24S,25R,26S)-22-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,26-trihydroxy-12-methyl-10-oxo-6,11,28-trioxatricyclo[22.3.1.05,7]octacosa-8,14,16,18,20-pentaene-25-carboxylic acid
4.2 InChl
InChI=1S/C33H47NO13/c1-18-10-8-6-4-3-5-7-9-11-21(45-32-30(39)28(34)29(38)19(2)44-32)15-25-27(31(40)41)22(36)17-33(42,47-25)16-20(35)14-24-23(46-24)12-13-26(37)43-18/h3-9,11-13,18-25,27-30,32,35-36,38-39,42H,10,14-17,34H2,1-2H3,(H,40,41)/b4-3+,7-5+,8-6+,11-9+,13-12+/t18-,19-,20+,21+,22+,23-,24-,25+,27-,28+,29-,30+,32+,33-/m1/s1
4.3 InChlKey
NCXMLFZGDNKEPB-FFPOYIOWSA-N
4.4 Canonical SMILES
CC1CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC3C(O3)C=CC(=O)O1)O)O)O)C(=O)O)OC4C(C(C(C(O4)C)O)N)O
4.5 lsomeric SMILES
C[C@@H]1C/C=C/C=C/C=C/C=C/[C@@H](C[C@H]2[C@@H]([C@H](C[C@](O2)(C[C@H](C[C@@H]3[C@H](O3)/C=C/C(=O)O1)O)O)O)C(=O)O)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)C)O)N)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
