3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
101107 0 1 0 0 0 0 0999 V2000
1.6490 0.7099 1.1764 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3252 2.2798 0.1641 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0356 -2.8876 -0.8400 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9888 -0.6801 -1.0809 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9275 -3.4802 -1.8103 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1151 0.6720 -0.2559 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1281 -2.7959 0.5894 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0448 3.0840 -0.9596 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1972 0.3004 3.4046 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0869 0.7736 -2.8633 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7945 0.5570 -2.4609 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7384 1.5348 0.0150 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0594 -0.8061 1.8727 N 0 0 2 0 0 0 0 0 0 0 0 0
-2.0139 -0.6873 -0.3948 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2995 0.8614 -0.2922 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6851 -1.0181 -1.1915 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7969 -0.9495 1.1142 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6814 0.1152 1.4070 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5908 -0.2924 -0.7474 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6984 -0.2995 0.7971 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2639 1.3977 0.7505 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7398 1.0725 0.2913 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1663 -1.4881 -1.0846 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2230 -2.5058 -1.2012 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3130 -2.4860 -1.0053 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6882 -1.0837 -1.4547 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2067 -1.6316 1.4327 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7694 0.4768 1.7390 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7710 0.3939 -0.6479 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7036 -2.7182 0.4630 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5907 -1.1067 -0.7188 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0911 2.5786 0.3545 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9133 -1.1886 3.2737 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8586 3.5903 0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7904 0.8975 2.5164 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2675 -1.3399 3.9456 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5868 -3.6511 -1.9018 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5833 0.2608 -1.8723 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4996 -3.5528 1.7287 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0258 0.7243 -1.2711 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3561 4.4745 -1.0085 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8060 1.9720 2.7608 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9411 0.5975 -1.3749 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3848 1.0229 -0.7143 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9323 0.9988 -2.2705 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2259 0.5113 -0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2083 1.3137 -1.8035 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5019 0.8261 0.4551 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4931 1.2274 -0.4406 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9608 1.4249 1.4201 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1887 1.3306 -1.2762 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8626 -0.7305 -2.2391 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4507 -1.9730 1.2662 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6632 0.2741 2.4814 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6315 0.7238 -1.1470 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7251 1.9589 1.5663 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0613 -1.2948 -2.1628 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6859 -3.1156 -0.4217 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4935 -2.9649 -2.1601 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5769 -1.0247 -2.5471 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4224 -2.0853 2.0472 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0186 -1.4373 2.1365 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3776 1.2033 2.4617 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8228 0.3413 2.0129 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5986 0.7927 -1.6579 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2898 -3.6914 0.7634 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2888 -1.5134 -1.4612 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9124 -1.5904 0.2122 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4125 3.1383 1.0027 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0984 2.7188 0.7670 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3051 -0.4702 3.8353 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4061 -2.1592 3.3381 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6976 -3.3054 -2.7387 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0353 4.2449 -0.2945 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2660 3.9820 0.9430 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5940 3.6088 -0.7965 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7590 -0.3768 4.1145 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9375 -1.9805 3.3619 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1402 -1.8075 4.9282 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3747 -4.7052 -1.7001 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6720 -3.5379 -1.9612 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1217 -3.3929 -2.8585 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5907 -3.5323 1.8047 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1925 -4.5968 1.6084 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0907 -3.1532 2.6602 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2767 4.8067 -2.0469 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6523 5.0504 -0.4003 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3801 4.6453 -0.6628 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8113 1.5504 2.7028 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6470 2.3964 3.7563 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6879 2.7791 2.0325 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3728 1.9917 -0.2085 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6841 0.2309 -0.0232 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1105 1.0653 -1.5315 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7271 1.0680 -3.3355 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4721 0.2019 0.7059 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9767 1.6250 -2.5059 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6545 0.7380 1.5254 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 1.7063 1.6055 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8421 0.3927 1.7668 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3353 2.1263 1.9826 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 35 1 0 0 0 0
2 21 1 0 0 0 0
2 34 1 0 0 0 0
3 23 1 0 0 0 0
3 37 1 0 0 0 0
4 26 1 0 0 0 0
4 38 1 0 0 0 0
5 25 1 0 0 0 0
5 73 1 0 0 0 0
6 29 1 0 0 0 0
6 40 1 0 0 0 0
7 30 1 0 0 0 0
7 39 1 0 0 0 0
8 32 1 0 0 0 0
8 41 1 0 0 0 0
9 35 2 0 0 0 0
10 38 2 0 0 0 0
11 40 2 0 0 0 0
12 49 1 0 0 0 0
12 50 1 0 0 0 0
13 17 1 0 0 0 0
13 28 1 0 0 0 0
13 33 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
14 23 1 0 0 0 0
15 21 1 0 0 0 0
15 22 1 0 0 0 0
15 51 1 0 0 0 0
16 19 1 0 0 0 0
16 24 1 0 0 0 0
16 52 1 0 0 0 0
17 18 1 0 0 0 0
17 53 1 0 0 0 0
18 20 1 0 0 0 0
18 21 1 0 0 0 0
18 54 1 0 0 0 0
19 20 1 0 0 0 0
19 26 1 0 0 0 0
19 55 1 0 0 0 0
20 27 1 0 0 0 0
21 56 1 0 0 0 0
22 28 1 0 0 0 0
22 29 1 0 0 0 0
22 32 1 0 0 0 0
23 31 1 0 0 0 0
23 57 1 0 0 0 0
24 25 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
25 26 1 0 0 0 0
25 30 1 0 0 0 0
26 60 1 0 0 0 0
27 30 1 0 0 0 0
27 61 1 0 0 0 0
27 62 1 0 0 0 0
28 63 1 0 0 0 0
28 64 1 0 0 0 0
29 31 1 0 0 0 0
29 65 1 0 0 0 0
30 66 1 0 0 0 0
31 67 1 0 0 0 0
31 68 1 0 0 0 0
32 69 1 0 0 0 0
32 70 1 0 0 0 0
33 36 1 0 0 0 0
33 71 1 0 0 0 0
33 72 1 0 0 0 0
34 74 1 0 0 0 0
34 75 1 0 0 0 0
34 76 1 0 0 0 0
35 42 1 0 0 0 0
36 77 1 0 0 0 0
36 78 1 0 0 0 0
36 79 1 0 0 0 0
37 80 1 0 0 0 0
37 81 1 0 0 0 0
37 82 1 0 0 0 0
38 43 1 0 0 0 0
39 83 1 0 0 0 0
39 84 1 0 0 0 0
39 85 1 0 0 0 0
40 44 1 0 0 0 0
41 86 1 0 0 0 0
41 87 1 0 0 0 0
41 88 1 0 0 0 0
42 89 1 0 0 0 0
42 90 1 0 0 0 0
42 91 1 0 0 0 0
43 45 2 0 0 0 0
43 46 1 0 0 0 0
44 92 1 0 0 0 0
44 93 1 0 0 0 0
44 94 1 0 0 0 0
45 47 1 0 0 0 0
45 95 1 0 0 0 0
46 48 2 0 0 0 0
46 96 1 0 0 0 0
47 49 2 0 0 0 0
47 97 1 0 0 0 0
48 49 1 0 0 0 0
48 98 1 0 0 0 0
50 99 1 0 0 0 0
50100 1 0 0 0 0
50101 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,2R,3R,4R,5S,6S,8R,10R,13R,14R,16S,17S)-8,14-diacetyloxy-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate
4.2 InChl
InChI=1S/C37H51NO12/c1-9-38-17-34(18-43-4)24(48-19(2)39)14-25(45-6)37-23-15-35(42)26(46-7)16-36(50-20(3)40,28(31(37)38)29(47-8)30(34)37)27(23)32(35)49-33(41)21-10-12-22(44-5)13-11-21/h10-13,23-32,42H,9,14-18H2,1-8H3/t23-,24-,25+,26+,27-,28?,29?,30-,31-,32-,34+,35+,36-,37+/m1/s1
4.3 InChlKey
QXHJUYOYZPRGCF-AEGHEJSHSA-N
4.4 Canonical SMILES
CCN1CC2(C(CC(C34C2C(C(C31)C5(CC(C6(CC4C5C6OC(=O)C7=CC=C(C=C7)OC)O)OC)OC(=O)C)OC)OC)OC(=O)C)COC
4.5 lsomeric SMILES
CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2C(C([C@H]31)[C@]5(C[C@@H]([C@]6(C[C@@H]4[C@@H]5[C@H]6OC(=O)C7=CC=C(C=C7)OC)O)OC)OC(=O)C)OC)OC)OC(=O)C)COC
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
