3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 59 0 1 0 0 0 0 0999 V2000
-0.8607 3.1242 -0.8705 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9539 1.7272 -1.1731 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5708 1.1515 0.9524 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7312 -2.1442 0.3836 N 0 0 1 0 0 0 0 0 0 0 0 0
0.5780 -2.2588 -0.7417 N 0 0 3 0 0 0 0 0 0 0 0 0
-0.1836 -0.3052 0.4846 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6720 -1.5008 -0.4490 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9139 1.0327 0.1937 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5059 -0.8024 1.9237 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3096 0.8047 -0.4346 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1894 -1.0079 -1.8389 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1954 -2.1451 1.7483 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3153 -0.3376 0.2955 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1823 0.1580 -1.8194 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0770 -1.5597 0.3158 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6774 -1.4946 -0.4035 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1964 -0.0547 0.4536 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1442 1.9775 -0.6953 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6177 -3.4864 -1.4960 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2690 0.5548 0.7684 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0166 -1.7577 -0.6553 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0768 0.5013 1.3014 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6128 0.2920 0.5076 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9844 -0.8567 -0.2019 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2410 1.9701 1.4812 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2437 4.1147 -1.6991 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1272 2.3029 1.6685 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0172 1.5836 1.1397 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1766 -0.1155 2.4524 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3819 -0.9118 2.5580 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8098 1.7631 -0.6157 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6335 -1.8481 -2.3895 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3345 -0.6933 -2.4550 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9525 -2.3284 2.5188 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4601 -2.9541 1.8408 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8524 0.9074 -2.5511 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1619 -0.1750 -2.1865 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7109 -2.0603 1.0606 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5280 -1.8574 -0.6394 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3695 -3.9585 -1.5311 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9393 -3.2979 -2.5254 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3061 -4.2044 -1.0382 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9181 1.4061 1.3399 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3254 -2.6474 -1.1952 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7225 -0.1355 1.9005 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0345 -1.0581 -0.3986 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3205 2.5406 1.3340 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5603 2.1700 2.5102 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0186 2.3523 0.8132 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9128 4.9776 -1.7530 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0940 3.7221 -2.7093 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7077 4.4340 -1.2630 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0181 2.8807 1.9356 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5020 2.9500 1.0437 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6322 2.0271 2.6058 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 26 1 0 0 0 0
2 18 2 0 0 0 0
3 23 1 0 0 0 0
3 27 1 0 0 0 0
4 7 1 0 0 0 0
4 12 1 0 0 0 0
4 15 1 0 0 0 0
5 7 1 0 0 0 0
5 16 1 0 0 0 0
5 19 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 13 1 0 0 0 0
7 11 1 0 0 0 0
8 10 1 0 0 0 0
8 18 1 0 0 0 0
8 28 1 0 0 0 0
9 12 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 14 1 0 0 0 0
10 17 1 0 0 0 0
10 31 1 0 0 0 0
11 14 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 16 2 0 0 0 0
13 20 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 17 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 21 1 0 0 0 0
17 22 2 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
20 23 2 0 0 0 0
20 43 1 0 0 0 0
21 24 2 0 0 0 0
21 44 1 0 0 0 0
22 25 1 0 0 0 0
22 45 1 0 0 0 0
23 24 1 0 0 0 0
24 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1R,9R,12R,13E,18S)-13-ethylidene-4-methoxy-8-methyl-8,15-diazapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2(7),3,5-triene-18-carboxylate
4.2 InChl
InChI=1S/C22H28N2O3/c1-5-14-13-24-11-10-21-17-12-15(26-3)6-7-18(17)23(2)22(21,24)9-8-16(14)19(21)20(25)27-4/h5-7,12,16,19H,8-11,13H2,1-4H3/b14-5-/t16-,19+,21-,22-/m0/s1
4.3 InChlKey
LEWDAIUYDSBFND-BTUDAIRQSA-N
4.4 Canonical SMILES
C/C=C\1/CN2CC[C@@]34[C@@]2(CC[C@@H]1[C@@H]3C(=O)OC)N(C5=C4C=C(C=C5)OC)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
