3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 1 0 0 0 0 0999 V2000
4.3107 2.2090 -1.2289 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3501 -2.7138 0.5824 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6792 0.1495 -0.9040 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2149 -1.7879 0.5913 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6917 -0.2803 0.6852 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7500 -2.1013 -0.6062 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5135 0.6396 0.6219 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6505 0.1740 -0.0518 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8448 -1.0879 -0.6532 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7921 0.9369 -0.2021 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6838 0.0940 -0.3786 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1142 -1.0802 -1.1819 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5734 1.9383 1.1384 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8702 2.2313 0.3132 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7336 2.7134 0.9870 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9510 0.5231 -0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8920 -4.0890 0.6965 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8962 0.8540 -1.3463 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5311 0.6773 1.1600 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3602 -1.9662 1.5147 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1178 -0.1557 1.6872 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2110 -3.0890 -0.4964 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2023 -2.0857 -1.5563 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3256 -0.0075 -1.4034 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9580 -2.4979 1.3726 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6755 -1.8273 -1.7250 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2831 2.3574 1.6603 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6121 0.4281 -1.1747 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7600 2.8404 0.2014 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7542 3.7196 1.4001 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1897 -4.2310 1.5246 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7568 -4.7318 0.8944 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4500 -4.4578 -0.2335 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7787 0.2071 -1.3057 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4182 0.7247 -2.3228 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6250 0.6156 1.1290 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2632 1.6523 1.5790 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2120 -0.1135 1.8446 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9268 2.3831 -1.9609 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 39 1 0 0 0 0
2 4 1 0 0 0 0
2 17 1 0 0 0 0
2 25 1 0 0 0 0
3 10 1 0 0 0 0
3 12 1 0 0 0 0
3 28 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 20 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 21 1 0 0 0 0
6 9 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 8 2 0 0 0 0
7 13 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
9 12 2 0 0 0 0
10 14 2 0 0 0 0
11 16 2 0 0 0 0
11 24 1 0 0 0 0
12 26 1 0 0 0 0
13 15 2 0 0 0 0
13 27 1 0 0 0 0
14 15 1 0 0 0 0
14 29 1 0 0 0 0
15 30 1 0 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-2-methyl-3-[(4R,5S)-4-(methylamino)-1,3,4,5-tetrahydrobenzo[cd]indol-5-yl]prop-2-en-1-ol
4.2 InChl
InChI=1S/C16H20N2O/c1-10(9-19)6-13-12-4-3-5-14-16(12)11(8-18-14)7-15(13)17-2/h3-6,8,13,15,17-19H,7,9H2,1-2H3/b10-6+/t13-,15+/m0/s1
4.3 InChlKey
SAHHMCVYMGARBT-GJTNBUKJSA-N
4.4 Canonical SMILES
C/C(=C\[C@@H]1[C@@H](CC2=CNC3=CC=CC1=C23)NC)/CO
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
