3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 62 0 1 0 0 0 0 0999 V2000
-0.8924 2.9995 -0.6401 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0335 -2.5858 -0.6647 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5793 -0.0483 2.4002 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8350 -1.8144 1.5998 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7056 -0.7947 0.3269 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4527 -4.0560 -1.6480 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3595 2.8876 -0.9786 N 0 0 1 0 0 0 0 0 0 0 0 0
-1.7206 1.0601 -1.7828 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3325 0.8626 0.2287 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5905 1.6515 -1.1050 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6927 1.9067 -1.8883 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6742 -0.3406 0.0682 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1721 2.0383 1.1016 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3503 3.1554 0.0571 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9393 0.0471 -0.7795 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5078 0.6402 -2.1323 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7650 0.4342 0.4741 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6859 2.5095 -0.5056 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8690 1.0589 -0.1217 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4977 0.5503 -0.7247 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0356 -1.5971 -0.5876 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1122 -0.8422 1.4282 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3540 -0.0517 1.6289 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8639 0.6911 0.7016 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8102 0.1190 -0.7981 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6892 -0.4553 1.5668 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4082 -0.3782 0.3625 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1117 -0.7140 1.1273 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6617 -3.7857 -1.2213 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9151 -0.4113 3.7433 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8199 -4.7367 -1.2371 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4748 2.4095 -2.8380 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1149 1.9184 1.6370 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5904 2.3402 1.8313 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4347 4.1532 0.4963 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5283 -0.8394 -1.0347 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3917 0.8769 -2.7403 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9277 -0.0777 -2.7209 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1665 1.4881 -2.5829 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9866 3.1738 0.3147 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3885 2.7196 -1.3233 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3574 -1.3879 -1.5868 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7805 -1.9908 0.0303 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8227 -0.1298 2.5677 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5165 1.4501 1.1255 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3665 0.1768 -1.7282 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1651 -0.8409 2.4653 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7389 -1.4928 0.4643 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2004 -0.8618 1.1044 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8337 -0.8620 2.1733 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3885 0.2675 4.4193 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9914 -0.3027 3.9048 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5924 -1.4355 3.9532 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9604 -1.1083 1.2116 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6315 -4.3197 -1.8385 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5059 -5.6848 -1.6826 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1563 -4.9254 -0.2146 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 14 1 0 0 0 0
2 21 1 0 0 0 0
2 29 1 0 0 0 0
3 22 1 0 0 0 0
3 30 1 0 0 0 0
4 22 2 0 0 0 0
5 27 1 0 0 0 0
5 54 1 0 0 0 0
6 29 2 0 0 0 0
7 11 1 0 0 0 0
7 14 1 0 0 0 0
7 18 1 0 0 0 0
8 10 1 0 0 0 0
8 20 1 0 0 0 0
8 39 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
9 17 1 0 0 0 0
10 11 1 0 0 0 0
11 16 1 0 0 0 0
11 32 1 0 0 0 0
12 15 1 0 0 0 0
12 21 1 0 0 0 0
12 22 1 0 0 0 0
13 14 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
15 16 1 0 0 0 0
15 19 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 20 2 0 0 0 0
17 23 1 0 0 0 0
18 19 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 24 2 0 0 0 0
20 25 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
23 26 2 0 0 0 0
23 44 1 0 0 0 0
24 28 1 0 0 0 0
24 45 1 0 0 0 0
25 27 2 0 0 0 0
25 46 1 0 0 0 0
26 27 1 0 0 0 0
26 47 1 0 0 0 0
28 48 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
29 31 1 0 0 0 0
30 51 1 0 0 0 0
30 52 1 0 0 0 0
30 53 1 0 0 0 0
31 55 1 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1R,9S,11S,14E,15S,17S,19R)-19-(acetyloxymethyl)-14-ethylidene-5-hydroxy-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3(8),4,6-triene-19-carboxylate
4.2 InChl
InChI=1S/C23H26N2O6/c1-4-13-10-25-18-8-16(13)21(20(28)29-3,11-30-12(2)26)22-9-19(25)31-23(18,22)24-17-7-14(27)5-6-15(17)22/h4-7,16,18-19,24,27H,8-11H2,1-3H3/b13-4-/t16-,18-,19-,21-,22-,23-/m0/s1
4.3 InChlKey
CLKVTWIYTILMIO-UFDFVOHESA-N
4.4 Canonical SMILES
CC=C1CN2C3CC1C(C45C3(NC6=C4C=CC(=C6)O)OC2C5)(COC(=O)C)C(=O)OC
4.5 lsomeric SMILES
C/C=C\1/CN2[C@H]3C[C@@H]1[C@@]([C@@]45[C@@]3(NC6=C4C=CC(=C6)O)O[C@H]2C5)(COC(=O)C)C(=O)OC
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
