3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 1 0 0 0 0 0999 V2000
-2.3923 1.3279 -0.2773 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1200 -2.3128 0.6905 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6613 -0.1027 0.7496 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6546 -0.7830 -0.2957 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7737 0.0130 -0.2731 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2908 0.1947 -0.1562 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3544 1.3748 0.1454 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4164 2.6247 0.3596 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1530 -0.6310 -1.6095 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3342 -0.8154 0.8865 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7499 1.1130 0.1774 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8742 2.2659 0.6816 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9111 -0.2485 -0.1019 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1673 -0.8634 -0.1513 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7030 0.2225 -2.7775 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8968 1.8960 0.4167 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8221 -0.9904 0.7710 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3453 -2.3151 -0.4478 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2896 -0.0659 0.0898 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1587 1.2927 0.3694 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0132 -3.1971 0.7527 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0116 3.2277 1.1667 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3812 3.2139 -0.5646 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7238 -1.6360 -1.7032 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2406 -0.7345 -1.7020 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8505 -1.8006 0.9195 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -0.3533 1.8618 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9742 1.8589 1.6937 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4935 3.1673 0.6313 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4637 -1.7522 -0.5094 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6148 0.3229 -2.8281 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.0219 -0.2452 -3.7157 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.1428 1.2245 -2.7544 H 1 0 0 0 0 0 0 0 0 0 0 0
2.8106 2.9563 0.6365 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7059 -2.5965 -1.2935 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3738 -2.5187 -0.7702 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2868 -0.4998 0.0642 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0460 1.8926 0.5540 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9718 -3.0760 1.0681 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1682 -4.2508 0.4999 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6534 -2.9547 1.6078 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0858 -2.4658 0.6122 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 12 1 0 0 0 0
2 17 1 0 0 0 0
2 42 1 0 0 0 0
3 17 2 0 0 0 0
4 6 1 0 0 0 0
4 13 1 0 0 0 0
4 30 1 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
6 7 2 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
8 12 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 15 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 17 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 13 1 0 0 0 0
11 16 2 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 14 2 0 0 0 0
14 18 1 0 0 0 0
14 19 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 20 1 0 0 0 0
16 34 1 0 0 0 0
18 21 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
19 20 2 0 0 0 0
19 37 1 0 0 0 0
20 38 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
M ISO 3 31 2 32 2 33 2
4. 国际命名与标识
4.1 IUPAC Name
2-[8-ethyl-1-(2,2,2-trideuterioethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid
4.2 InChl
InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20)/i2D3
4.3 InChlKey
NNYBQONXHNTVIJ-BMSJAHLVSA-N
4.4 Canonical SMILES
CCC1=C2C(=CC=C1)C3=C(N2)C(OCC3)(CC)CC(=O)O
4.5 lsomeric SMILES
[2H]C([2H])([2H])CC1(C2=C(CCO1)C3=CC=CC(=C3N2)CC)CC(=O)O
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
