3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
73 78 0 1 0 0 0 0 0999 V2000
4.4901 -2.5230 -0.7527 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2397 1.8033 -0.8402 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2569 0.0787 0.9724 N 0 0 2 0 0 0 0 0 0 0 0 0
-0.3862 0.1204 1.3638 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9722 0.2719 0.7884 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2673 -1.2862 1.3821 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5005 -1.1538 0.4753 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7547 0.2123 0.6553 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1799 0.7075 -0.0851 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6646 1.0506 0.6956 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8373 -0.7076 -0.5782 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6685 -2.4194 0.9952 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3236 -0.3058 0.2207 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4603 -2.1778 -0.2865 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6075 -2.1758 0.6992 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2334 -0.5529 -1.2490 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9378 -0.0391 1.6131 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6604 2.1199 0.3363 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3724 -0.7976 -0.2133 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8602 -1.7392 -0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8262 0.7285 -1.5936 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6358 0.0573 -0.4745 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9971 2.5147 -0.2982 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0863 1.4640 -0.0776 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7976 -0.6985 -0.7911 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6199 1.4791 0.7073 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3536 -1.4345 -2.4983 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0447 1.6051 0.1458 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2091 0.7350 -1.1024 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3791 3.0631 -0.1644 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5031 0.4567 2.4030 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2943 0.3085 1.8418 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6162 -1.4806 2.4066 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1806 -1.2199 -0.5720 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8541 1.2493 0.3057 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3958 1.2566 -0.3448 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7251 2.0121 1.2161 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0975 -0.3392 -1.3035 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3743 -2.5823 1.8182 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1142 -3.3613 0.9055 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5327 -0.2820 1.3018 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8729 -2.5491 -1.1370 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3445 -2.8229 -0.2497 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2991 -3.1607 0.3339 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8621 -2.2720 1.7603 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2989 0.4837 -1.6061 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8706 -1.0354 2.0611 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8809 0.6547 2.4619 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7745 2.1579 1.4278 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9056 2.8730 0.0788 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2826 -1.8317 0.1446 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4971 -0.2474 -1.9610 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0311 1.4504 -1.8056 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6769 1.0163 -2.2177 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4212 -0.6598 -0.2012 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5493 -0.0308 -1.5643 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8691 2.7047 -1.3707 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3318 3.4732 0.1181 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3811 1.4661 0.9782 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5027 -1.1097 -0.0550 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9101 -1.3216 -1.6839 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9150 1.9580 0.0181 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5743 2.0449 1.6467 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2001 -1.1209 -3.1175 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4566 -1.3513 -3.1213 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4972 -2.4890 -2.2437 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7517 1.2541 0.9103 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6039 1.1279 -1.9282 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2530 0.7516 -1.4374 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9875 1.8112 -1.7794 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2912 3.6813 0.7352 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7058 3.4737 -0.9246 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4052 3.1552 -0.5356 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 2 0 0 0 0
2 24 1 0 0 0 0
2 70 1 0 0 0 0
3 17 1 0 0 0 0
3 19 1 0 0 0 0
3 26 1 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 10 1 0 0 0 0
4 31 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 32 1 0 0 0 0
6 7 1 0 0 0 0
6 12 1 0 0 0 0
6 33 1 0 0 0 0
7 15 1 0 0 0 0
7 34 1 0 0 0 0
8 11 1 0 0 0 0
8 17 1 0 0 0 0
8 35 1 0 0 0 0
9 13 1 0 0 0 0
9 18 1 0 0 0 0
9 21 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 14 1 0 0 0 0
11 16 1 0 0 0 0
11 38 1 0 0 0 0
12 14 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 20 1 0 0 0 0
13 22 1 0 0 0 0
13 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 20 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 19 1 0 0 0 0
16 27 1 0 0 0 0
16 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 23 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 25 1 0 0 0 0
19 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
22 24 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
23 24 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
24 59 1 0 0 0 0
25 29 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
26 28 1 0 0 0 0
26 62 1 0 0 0 0
26 63 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
27 66 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
28 67 1 0 0 0 0
29 68 1 0 0 0 0
29 69 1 0 0 0 0
30 71 1 0 0 0 0
30 72 1 0 0 0 0
30 73 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2S,6S,9S,10R,11R,15S,18S,20S,23R,24S)-20-hydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one
4.2 InChl
InChI=1S/C27H43NO2/c1-15-4-7-25-16(2)18-5-6-19-20(22(18)14-28(25)13-15)11-23-21(19)12-26(30)24-10-17(29)8-9-27(23,24)3/h15-25,29H,4-14H2,1-3H3/t15-,16+,17-,18-,19?,20+,21-,22+,23-,24+,25-,27+/m0/s1
4.3 InChlKey
MWBJDDYEYGDWCZ-HGCWAZHVSA-N
4.4 Canonical SMILES
CC1CCC2C(C3CCC4C(C3CN2C1)CC5C4CC(=O)C6C5(CCC(C6)O)C)C
4.5 lsomeric SMILES
C[C@H]1CC[C@H]2[C@@H]([C@@H]3CCC4[C@H]([C@@H]3CN2C1)C[C@H]5[C@H]4CC(=O)[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C
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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 新疆贝母 |
Sinkiang Fritillary |
Fritillaria walujewii |
7. 相关靶点
8. 相关疾病
