3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
96 97 0 1 0 0 0 0 0999 V2000
2.0654 -0.4815 0.1932 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7072 -0.5244 -2.2212 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5882 1.2540 -0.2275 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8462 3.1488 -1.1631 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0626 1.7922 0.8183 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0929 -0.3204 2.0966 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6216 -0.7397 1.6371 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7425 -0.6964 -1.0851 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1183 -3.7402 1.3436 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3747 2.0521 -1.4527 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7648 -0.9957 1.3670 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1072 0.0893 -0.7021 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3154 -1.0736 -1.3918 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2134 1.1321 0.0581 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2969 -2.0423 -0.3370 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2533 2.2762 -0.8920 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4082 -2.9909 -0.8346 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3956 -0.1622 -0.2042 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3706 -0.8137 0.7826 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8123 -0.4569 0.3974 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2450 -1.8425 -2.3423 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4613 3.0777 -0.3583 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8562 -2.6411 0.0989 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9671 1.0638 0.2640 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9275 1.6837 1.3053 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2970 -0.3175 1.2812 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8792 -1.0888 -0.0132 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8959 1.6226 -0.6797 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4321 -3.1755 0.2917 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3768 1.2214 1.0270 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8794 -4.3679 -1.2326 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7375 2.2473 -0.4256 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6984 4.3698 -1.1507 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5085 -3.3868 -1.0697 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3495 -0.6429 2.4466 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9935 2.0088 2.1883 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9558 3.1429 -0.7361 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1719 -0.0253 -3.4364 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5696 -2.4362 1.5306 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1375 -0.7109 0.9493 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0436 3.4905 1.8792 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6336 0.6385 -1.4881 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6790 0.6155 0.4200 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7240 -1.4394 0.4709 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5023 -2.6216 0.1444 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5623 1.8738 -1.8544 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9238 -2.5583 -1.6958 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5723 -0.5680 -1.2087 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1761 -1.8907 0.7865 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0069 -0.8996 -0.5914 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9056 -1.2052 -2.9409 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6958 -2.4962 -3.0283 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9192 -2.4892 -1.7667 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2905 3.3872 0.6789 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4071 -2.9529 0.9937 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8806 1.5387 1.2499 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9442 1.3384 -0.1478 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8100 2.2775 1.0593 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2199 0.8822 1.9913 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2552 2.3346 1.8737 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8859 -0.7323 -0.3003 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0402 1.2296 -1.6942 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0214 1.4089 0.1585 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3289 -4.8399 -0.4112 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2121 -4.3095 -2.0954 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7055 -5.0374 -1.4971 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6185 4.8654 -0.8209 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8730 5.0753 -1.0110 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7973 4.1679 -2.2231 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0934 -3.0841 -2.0363 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5881 -3.2047 -1.0920 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3591 -4.4681 -0.9734 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3566 -1.7111 2.6841 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3193 -0.3465 2.2281 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6659 -0.1501 3.3711 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5019 2.6619 -1.6881 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0076 1.6523 2.3987 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4019 1.8870 3.1016 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7619 3.5803 0.2495 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1812 3.5291 -1.4075 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9305 3.4911 -1.0907 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7213 0.5957 -3.3338 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0298 -0.8170 -4.1788 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9417 0.6250 -3.8682 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9925 0.6450 2.0458 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5687 -1.6085 2.0679 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3740 -2.8640 2.1417 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5636 -2.9711 0.5738 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6538 -2.6677 2.0831 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8517 -1.2155 1.6114 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3801 0.3523 1.0380 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3426 -1.0441 -0.0747 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6568 -0.8701 -0.8024 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0432 3.9262 1.7954 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5632 4.0227 2.6831 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5844 3.6843 0.9473 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 18 1 0 0 0 0
2 13 1 0 0 0 0
2 38 1 0 0 0 0
3 18 1 0 0 0 0
3 28 1 0 0 0 0
4 16 1 0 0 0 0
4 76 1 0 0 0 0
5 30 1 0 0 0 0
5 32 1 0 0 0 0
6 19 1 0 0 0 0
6 85 1 0 0 0 0
7 26 1 0 0 0 0
7 86 1 0 0 0 0
8 27 1 0 0 0 0
8 93 1 0 0 0 0
9 29 2 0 0 0 0
10 32 2 0 0 0 0
11 20 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 42 1 0 0 0 0
13 15 1 0 0 0 0
13 21 1 0 0 0 0
14 16 1 0 0 0 0
14 25 1 0 0 0 0
14 43 1 0 0 0 0
15 17 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 22 1 0 0 0 0
16 46 1 0 0 0 0
17 29 1 0 0 0 0
17 31 1 0 0 0 0
17 47 1 0 0 0 0
18 19 1 0 0 0 0
18 48 1 0 0 0 0
19 20 1 0 0 0 0
19 49 1 0 0 0 0
20 24 1 0 0 0 0
20 50 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
22 32 1 0 0 0 0
22 33 1 0 0 0 0
22 54 1 0 0 0 0
23 27 1 0 0 0 0
23 29 1 0 0 0 0
23 34 1 0 0 0 0
23 55 1 0 0 0 0
24 28 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
25 58 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
26 27 1 0 0 0 0
26 30 1 0 0 0 0
26 35 1 0 0 0 0
27 61 1 0 0 0 0
28 37 1 0 0 0 0
28 62 1 0 0 0 0
30 36 1 0 0 0 0
30 63 1 0 0 0 0
31 64 1 0 0 0 0
31 65 1 0 0 0 0
31 66 1 0 0 0 0
33 67 1 0 0 0 0
33 68 1 0 0 0 0
33 69 1 0 0 0 0
34 70 1 0 0 0 0
34 71 1 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 41 1 0 0 0 0
36 77 1 0 0 0 0
36 78 1 0 0 0 0
37 79 1 0 0 0 0
37 80 1 0 0 0 0
37 81 1 0 0 0 0
38 82 1 0 0 0 0
38 83 1 0 0 0 0
38 84 1 0 0 0 0
39 87 1 0 0 0 0
39 88 1 0 0 0 0
39 89 1 0 0 0 0
40 90 1 0 0 0 0
40 91 1 0 0 0 0
40 92 1 0 0 0 0
41 94 1 0 0 0 0
41 95 1 0 0 0 0
41 96 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-4,12,13-trihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
4.2 InChl
InChI=1S/C30H55NO10/c1-12-21-30(8,37)25(35)17(4)22(32)15(2)14-29(7,38-11)26(18(5)23(33)19(6)27(36)40-21)41-28-24(34)20(31(9)10)13-16(3)39-28/h15-21,23-26,28,33-35,37H,12-14H2,1-11H3/t15-,16?,17+,18+,19-,20?,21-,23+,24?,25-,26-,28?,29-,30-/m1/s1
4.3 InChlKey
QTLYNHBYTKOXTE-LOOUJMBSSA-N
4.4 Canonical SMILES
CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)O)C)OC2C(C(CC(O2)C)N(C)C)O)(C)OC)C)C)O)(C)O
4.5 lsomeric SMILES
CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O)C)OC2C(C(CC(O2)C)N(C)C)O)(C)OC)C)C)O)(C)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
