3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
72 76 0 1 0 0 0 0 0999 V2000
3.3088 0.3454 1.4520 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1213 -0.1732 -0.6751 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8767 2.8653 0.0531 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3490 -3.1201 0.2292 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4684 -1.1424 2.5880 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4913 -3.1960 0.8039 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0178 -2.1259 -1.8240 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5455 -1.5093 1.3837 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2440 0.8025 -3.2327 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0492 -0.9201 0.0530 N 0 0 3 0 0 0 0 0 0 0 0 0
-0.5125 2.5360 -0.0873 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0945 0.5373 -0.2628 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2598 1.1895 0.5152 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6062 0.4553 0.3173 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7942 1.2076 0.0498 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3410 0.5616 0.4886 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7508 -1.6027 -0.1093 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3563 -0.9105 0.7114 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2360 0.8066 -1.0334 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4211 -1.0334 0.4460 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2179 -1.6099 0.3257 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3552 1.5439 0.6542 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7939 2.7726 0.2868 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6991 1.5135 1.0775 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3910 2.3241 -1.1701 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4604 -0.0469 0.7048 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5737 0.1198 -1.1609 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0184 -1.3604 1.2517 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5691 -1.8873 0.7538 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1840 -1.8602 0.4012 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8302 -1.8498 -1.0865 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2498 -0.4908 -1.4941 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5154 3.9712 0.3240 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4305 2.7059 1.1199 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8458 3.9146 0.7485 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7721 -0.4789 -2.9428 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8651 -0.7784 -2.1087 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3911 -4.0767 0.4482 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2749 0.6395 -1.3408 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0189 1.1392 1.5892 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3206 2.2605 0.3039 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2625 0.7788 1.1377 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4868 -1.5943 -1.1746 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8112 -2.6541 0.1965 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3274 -1.3367 0.4380 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1954 -1.1047 1.7789 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5925 0.4670 -1.8566 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0467 -2.6724 0.4542 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1597 3.2434 -0.4076 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0986 2.5793 -1.9674 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4396 2.8057 -1.4179 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2287 0.7297 0.8162 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2257 -2.1161 1.3046 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3527 0.3931 -0.4525 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0883 -1.2700 0.5916 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1152 -2.6530 -1.3017 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9977 0.3054 -1.3780 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0618 4.9135 0.0353 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4616 2.7141 1.4634 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4309 4.8297 0.7932 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9728 -1.2117 -3.0956 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5925 -0.6879 -3.6359 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9577 3.8260 -0.0730 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8506 -1.2290 -2.1531 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1330 -1.0816 -2.8488 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1689 -0.4684 2.5644 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7102 -3.7498 0.6345 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6425 -1.3964 -1.6719 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0933 -5.0175 -0.0222 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5287 -4.2473 1.5202 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3227 -3.7331 -0.0114 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9419 0.7862 -4.1568 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
1 26 1 0 0 0 0
2 26 1 0 0 0 0
2 32 1 0 0 0 0
3 25 1 0 0 0 0
3 63 1 0 0 0 0
4 29 1 0 0 0 0
4 38 1 0 0 0 0
5 28 1 0 0 0 0
5 66 1 0 0 0 0
6 30 1 0 0 0 0
6 67 1 0 0 0 0
7 31 1 0 0 0 0
7 68 1 0 0 0 0
8 29 2 0 0 0 0
9 36 1 0 0 0 0
9 72 1 0 0 0 0
10 12 1 0 0 0 0
10 17 1 0 0 0 0
10 21 1 0 0 0 0
11 15 1 0 0 0 0
11 23 1 0 0 0 0
11 49 1 0 0 0 0
12 13 1 0 0 0 0
12 15 1 0 0 0 0
12 39 1 0 0 0 0
13 14 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 19 1 0 0 0 0
14 20 1 0 0 0 0
14 42 1 0 0 0 0
15 16 2 0 0 0 0
16 18 1 0 0 0 0
16 22 1 0 0 0 0
17 18 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 25 1 0 0 0 0
19 27 1 0 0 0 0
19 47 1 0 0 0 0
20 21 2 0 0 0 0
20 29 1 0 0 0 0
21 48 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 33 1 0 0 0 0
24 34 2 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
26 28 1 0 0 0 0
26 52 1 0 0 0 0
27 37 2 0 0 0 0
27 54 1 0 0 0 0
28 30 1 0 0 0 0
28 53 1 0 0 0 0
30 31 1 0 0 0 0
30 55 1 0 0 0 0
31 32 1 0 0 0 0
31 56 1 0 0 0 0
32 36 1 0 0 0 0
32 57 1 0 0 0 0
33 35 2 0 0 0 0
33 58 1 0 0 0 0
34 35 1 0 0 0 0
34 59 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 64 1 0 0 0 0
37 65 1 0 0 0 0
38 69 1 0 0 0 0
38 70 1 0 0 0 0
38 71 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (2S,12bS)-2-[(2R)-1-hydroxybut-3-en-2-yl]-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-3-carboxylate
4.2 InChl
InChI=1S/C27H34N2O9/c1-3-13(11-30)15-9-18-22-14(7-8-29(18)10-16(15)26(35)36-2)21-17(28-22)5-4-6-19(21)37-27-25(34)24(33)23(32)20(12-31)38-27/h3-6,10,13,15,18,20,23-25,27-28,30-34H,1,7-9,11-12H2,2H3/t13-,15-,18-,20+,23+,24-,25+,27+/m0/s1
4.3 InChlKey
USUGTFYUSIJKAR-OJIXHNPSSA-N
4.4 Canonical SMILES
COC(=O)C1=CN2CCC3=C(C2CC1C(CO)C=C)NC4=C3C(=CC=C4)OC5C(C(C(C(O5)CO)O)O)O
4.5 lsomeric SMILES
COC(=O)C1=CN2CCC3=C([C@@H]2C[C@H]1[C@H](CO)C=C)NC4=C3C(=CC=C4)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
