3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 64 0 1 0 0 0 0 0999 V2000
-0.8435 2.8957 0.5129 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2153 -2.1547 1.3260 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8061 2.6605 -0.1577 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3039 0.1859 -1.2693 N 0 0 2 0 0 0 0 0 0 0 0 0
-0.6280 0.4609 0.6051 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3338 -0.6333 -0.4387 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0576 -1.1116 -0.9121 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9528 0.3641 0.7108 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8826 0.2157 -0.9002 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2627 -0.8641 1.1566 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6930 -1.9486 0.2089 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8069 -0.7854 1.0286 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2266 1.7310 1.2403 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1402 0.0694 -1.5562 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3672 -1.7147 -0.0112 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7543 1.6713 0.5880 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4519 0.3530 -0.8202 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1763 -0.6963 -0.4821 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3224 0.4381 1.8180 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7488 1.7548 1.3348 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2394 1.4232 0.2746 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6871 -0.9992 -0.1862 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4744 -2.0336 1.6432 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4898 -0.0292 -2.7013 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8928 -1.5021 0.1042 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9244 0.2492 -3.1167 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0298 -1.6263 -1.8758 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1858 -0.0544 1.6975 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4046 1.0028 -1.4930 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9646 -1.0490 2.1955 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4460 -2.6262 -0.1998 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0077 -2.6011 0.7298 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8173 1.8269 2.2541 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6865 0.9798 -1.9573 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2992 -0.6067 -2.4079 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3095 -2.5768 -0.6872 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3430 2.3109 -0.2015 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6694 2.2588 1.5106 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2492 0.6281 -1.5188 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1843 -1.7028 -0.9203 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2119 -0.3389 -0.5482 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0731 0.3171 2.8809 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4175 0.4903 1.7647 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1919 2.0371 0.3721 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0543 2.5584 2.0178 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7691 1.1441 1.1937 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1773 -2.9572 1.1372 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2100 -2.1399 2.7014 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5663 -1.9648 1.5771 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8479 0.6612 -3.2627 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2053 -1.0457 -2.9993 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1752 3.6703 0.9984 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8264 -2.8978 1.4664 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0007 -2.4943 0.5281 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7955 -0.9294 -0.0792 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6721 3.3091 0.5544 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6185 -0.5169 -2.7576 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2640 1.2274 -2.7592 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9962 0.2561 -4.2098 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 52 1 0 0 0 0
2 15 1 0 0 0 0
2 53 1 0 0 0 0
3 21 1 0 0 0 0
3 56 1 0 0 0 0
4 9 1 0 0 0 0
4 18 1 0 0 0 0
4 24 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 13 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 27 1 0 0 0 0
8 16 1 0 0 0 0
8 28 1 0 0 0 0
9 29 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 18 1 0 0 0 0
12 19 1 0 0 0 0
12 23 1 0 0 0 0
13 20 1 0 0 0 0
13 33 1 0 0 0 0
14 17 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 22 1 0 0 0 0
15 36 1 0 0 0 0
16 21 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 21 1 0 0 0 0
17 22 1 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 20 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 46 1 0 0 0 0
22 25 2 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
24 26 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
26 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2R,4S,7R,8R,9R,13R,16S,17R)-11-ethyl-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecane-4,7,16-triol
4.2 InChl
InChI=1S/C22H33NO3/c1-4-23-10-20(3)6-5-17(25)22-15(20)7-13(18(22)23)21-9-12(11(2)19(21)26)14(24)8-16(21)22/h12-19,24-26H,2,4-10H2,1,3H3/t12?,13-,14-,15+,16+,17-,18?,19+,20-,21-,22-/m0/s1
4.3 InChlKey
AZAZKLKDEOMJBJ-XNCGQIBVSA-N
4.4 Canonical SMILES
CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H](C31)[C@]56[C@H]4C[C@@H](C(C5)C(=C)[C@H]6O)O)O)C
4.5 lsomeric SMILES
-
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
