3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 53 0 1 0 0 0 0 0999 V2000
0.6338 -2.1261 1.5702 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7855 -1.4193 -0.6720 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3384 -2.5217 1.4101 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2451 -1.3939 -0.0833 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3651 0.5276 1.6751 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6754 4.5774 0.2427 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6033 2.2610 0.4591 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4249 1.9976 -0.5594 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1950 1.9632 -1.9795 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7334 0.6315 -2.5190 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3332 0.8119 -0.1972 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4209 -0.2215 -1.4873 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6757 -0.7916 -0.4343 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7926 -0.5473 -0.3521 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3319 -1.5573 0.5423 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8031 -0.4403 -1.5520 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5469 1.1026 0.3078 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5356 -1.6563 -0.5336 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4419 -1.2115 -0.5811 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7085 -1.7671 0.4648 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6265 0.1901 0.7519 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0558 3.5318 0.7628 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9672 -1.7926 -0.6057 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9070 -1.0417 -0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0889 3.5192 1.8574 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4828 -1.3490 2.7547 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6320 -0.4773 -0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8623 -0.7990 -1.2057 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0423 2.9077 -0.5614 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5612 2.3144 -2.6950 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0068 2.7018 -2.0277 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0871 0.0523 -2.9632 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4121 0.8401 -3.3560 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9999 1.4704 0.9582 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3864 -0.0057 -2.3606 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8080 2.1480 0.4703 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0354 -2.6119 -0.7009 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2940 -2.6842 -1.1400 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6133 3.2545 2.8058 H 1 0 0 0 0 0 0 0 0 0 0 0
2.5436 4.5096 1.9469 H 1 0 0 0 0 0 0 0 0 0 0 0
2.8738 2.7926 1.6276 H 1 0 0 0 0 0 0 0 0 0 0 0
4.2782 -2.5981 1.1718 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4591 -1.1364 3.2018 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0428 -0.4123 2.5463 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1088 -1.9273 3.4697 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4087 -0.4321 1.0545 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6685 -0.8012 -0.1438 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5175 0.5146 -0.4647 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9159 -1.0940 -1.2121 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4107 -1.1468 -2.1415 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8202 0.2947 -1.1525 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 26 1 0 0 0 0
2 19 1 0 0 0 0
2 27 1 0 0 0 0
3 20 1 0 0 0 0
3 42 1 0 0 0 0
4 24 1 0 0 0 0
4 28 1 0 0 0 0
5 21 2 0 0 0 0
6 22 2 0 0 0 0
7 8 1 0 0 0 0
7 22 1 0 0 0 0
7 34 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 29 1 0 0 0 0
9 10 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 12 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 14 1 0 0 0 0
11 17 2 0 0 0 0
12 13 1 0 0 0 0
12 16 2 0 0 0 0
13 14 1 0 0 0 0
13 15 2 0 0 0 0
14 18 2 0 0 0 0
15 20 1 0 0 0 0
16 19 1 0 0 0 0
16 35 1 0 0 0 0
17 21 1 0 0 0 0
17 36 1 0 0 0 0
18 23 1 0 0 0 0
18 37 1 0 0 0 0
19 20 2 0 0 0 0
21 24 1 0 0 0 0
22 25 1 0 0 0 0
23 24 2 0 0 0 0
23 38 1 0 0 0 0
25 39 1 0 0 0 0
25 40 1 0 0 0 0
25 41 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
M ISO 3 39 2 40 2 41 2
4. 国际命名与标识
4.1 IUPAC Name
2,2,2-trideuterio-N-[(7S)-2-hydroxy-1,3,10-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
4.2 InChl
InChI=1S/C21H23NO6/c1-11(23)22-15-7-5-12-9-18(27-3)20(25)21(28-4)19(12)13-6-8-17(26-2)16(24)10-14(13)15/h6,8-10,15,25H,5,7H2,1-4H3,(H,22,23)/t15-/m0/s1/i1D3
4.3 InChlKey
DPOVAJCRYIUTBD-VSLDJYOXSA-N
4.4 Canonical SMILES
CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)O)OC
4.5 lsomeric SMILES
[2H]C([2H])([2H])C(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)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
