3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
75 79 0 1 0 0 0 0 0999 V2000
-3.5721 -1.2195 0.5266 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2029 -1.9799 -1.1937 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3090 0.9886 0.6866 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9025 -1.8675 -0.9423 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1539 -0.0884 -0.2742 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3466 2.6807 -0.4637 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2963 -2.9126 -2.7371 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4579 -2.3819 1.3135 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5120 -2.9408 2.3609 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4343 3.5882 0.8693 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2630 -3.4154 -0.6946 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0522 -1.3428 0.8372 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4449 1.9857 -0.7807 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1803 -1.7184 0.5288 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2910 -0.4698 -0.0896 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8643 -0.3467 0.4398 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2668 -1.6680 1.0819 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9689 0.8574 -0.2162 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2464 -1.1744 -0.0055 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2661 1.1281 0.1656 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5015 -1.3189 0.5718 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1148 0.0818 0.7996 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1481 -2.3543 -0.8314 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4007 -0.2193 -0.0651 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8378 -0.7404 -0.0689 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5360 2.4867 -0.1506 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8166 0.3310 -0.5499 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5800 1.6594 0.1691 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0985 2.0414 0.1305 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3773 3.0015 -0.7425 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3729 -0.8734 2.3502 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9709 -2.4508 -1.5576 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1203 -2.2996 1.5169 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3631 -2.9581 -1.3822 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6518 3.3334 0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8194 3.3030 0.9414 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2836 4.3252 -1.1875 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7549 -1.3860 3.5248 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5699 4.6594 -0.4363 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4030 5.1456 -1.0222 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4202 -3.4703 -3.4261 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7423 -2.3654 1.2158 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3217 -0.8665 -1.1057 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8922 0.1375 1.4242 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2832 0.3205 -0.2098 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5552 -2.7072 1.3087 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9883 -0.1420 -0.2814 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6820 -1.6714 -0.4517 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8875 -1.0331 1.7963 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1268 0.1178 0.3787 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2026 0.2971 1.8726 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0798 -0.0364 -1.1009 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1231 -1.0954 0.9285 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5155 2.0713 -1.1685 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7490 0.4550 -1.6377 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9310 1.5803 1.2053 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7639 2.2206 -0.9005 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1797 0.1953 2.3039 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0652 -2.9497 -2.5134 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5685 2.9684 0.4578 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3693 4.1647 0.5522 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0777 3.1665 1.9967 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3763 4.7051 -1.6451 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8377 -0.7506 4.3999 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9902 -2.4385 3.6368 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6530 -1.5726 -1.8347 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7491 0.6181 -0.5785 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0372 2.7631 -1.3819 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4276 5.3163 -0.3192 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3615 6.1788 -1.3573 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8831 -3.0194 1.9258 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9560 2.8138 1.2120 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5192 -4.5338 -3.1890 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2477 -3.3638 -4.5004 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3332 -2.9284 -3.1609 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 24 1 0 0 0 0
2 19 1 0 0 0 0
2 32 1 0 0 0 0
3 24 1 0 0 0 0
3 29 1 0 0 0 0
4 25 1 0 0 0 0
4 66 1 0 0 0 0
5 27 1 0 0 0 0
5 67 1 0 0 0 0
6 28 1 0 0 0 0
6 68 1 0 0 0 0
7 34 1 0 0 0 0
7 41 1 0 0 0 0
8 33 1 0 0 0 0
8 71 1 0 0 0 0
9 33 2 0 0 0 0
10 36 1 0 0 0 0
10 72 1 0 0 0 0
11 34 2 0 0 0 0
12 15 1 0 0 0 0
12 21 1 0 0 0 0
12 49 1 0 0 0 0
13 18 1 0 0 0 0
13 30 1 0 0 0 0
13 54 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
14 42 1 0 0 0 0
15 16 1 0 0 0 0
15 18 1 0 0 0 0
15 43 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 19 1 0 0 0 0
17 31 1 0 0 0 0
17 46 1 0 0 0 0
18 20 2 0 0 0 0
19 47 1 0 0 0 0
20 22 1 0 0 0 0
20 26 1 0 0 0 0
21 22 1 0 0 0 0
21 33 1 0 0 0 0
21 48 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
23 32 2 0 0 0 0
23 34 1 0 0 0 0
24 25 1 0 0 0 0
24 52 1 0 0 0 0
25 27 1 0 0 0 0
25 53 1 0 0 0 0
26 30 1 0 0 0 0
26 35 2 0 0 0 0
27 28 1 0 0 0 0
27 55 1 0 0 0 0
28 29 1 0 0 0 0
28 56 1 0 0 0 0
29 36 1 0 0 0 0
29 57 1 0 0 0 0
30 37 2 0 0 0 0
31 38 2 0 0 0 0
31 58 1 0 0 0 0
32 59 1 0 0 0 0
35 39 1 0 0 0 0
35 60 1 0 0 0 0
36 61 1 0 0 0 0
36 62 1 0 0 0 0
37 40 1 0 0 0 0
37 63 1 0 0 0 0
38 64 1 0 0 0 0
38 65 1 0 0 0 0
39 40 2 0 0 0 0
39 69 1 0 0 0 0
40 70 1 0 0 0 0
41 73 1 0 0 0 0
41 74 1 0 0 0 0
41 75 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,3S)-1-[[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
4.2 InChl
InChI=1S/C28H34N2O11/c1-3-12-14(8-18-21-15(9-19(29-18)25(35)36)13-6-4-5-7-17(13)30-21)16(26(37)38-2)11-39-27(12)41-28-24(34)23(33)22(32)20(10-31)40-28/h3-7,11-12,14,18-20,22-24,27-34H,1,8-10H2,2H3,(H,35,36)/t12-,14+,18+,19+,20-,22-,23+,24-,27+,28+/m1/s1
4.3 InChlKey
LHKZIVMTXZLOTP-RMKGEEGASA-N
4.4 Canonical SMILES
COC(=O)C1=COC(C(C1CC2C3=C(CC(N2)C(=O)O)C4=CC=CC=C4N3)C=C)OC5C(C(C(C(O5)CO)O)O)O
4.5 lsomeric SMILES
COC(=O)C1=CO[C@H]([C@@H]([C@@H]1C[C@H]2C3=C(C[C@H](N2)C(=O)O)C4=CC=CC=C4N3)C=C)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
