3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 64 0 0 0 0 0 0 0999 V2000
-4.8611 -2.3150 -0.0855 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3488 2.9553 0.1086 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5793 -2.8934 -0.3219 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0556 1.1274 1.6244 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1317 2.8637 -2.4094 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7146 3.4686 -2.0535 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6381 -2.2779 1.6352 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1026 -3.0159 -0.0566 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5408 -1.6155 0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0894 -3.8101 -0.8015 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7834 -3.1119 -0.6782 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9237 -1.5421 0.6649 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4599 -3.6845 -0.1421 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3364 2.2097 0.8827 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1098 1.9940 -0.3995 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1886 2.5828 -0.4377 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2596 1.7176 1.5968 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3081 -2.7700 0.3233 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9733 1.6103 0.9457 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0158 2.4894 -1.1101 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4496 1.8684 -1.0810 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7303 2.4270 1.3090 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7753 0.4431 -1.4256 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4688 3.0593 -0.9365 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9778 -1.7258 -1.4887 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8312 -0.2897 -1.0203 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4152 1.3129 3.0231 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9307 -2.7442 -0.3505 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6624 -2.6155 0.4586 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9216 0.2026 -0.1092 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8627 2.0795 2.3115 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5822 -1.1690 -0.9781 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8541 -1.0190 0.6319 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8002 -4.8672 -0.8126 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1495 -3.4617 -1.8409 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5938 -4.1395 -1.0175 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.6982 -2.4893 -1.5788 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.2794 -0.5074 0.6680 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9081 -1.8915 1.7045 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4628 -4.1087 0.8694 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2076 -4.2260 -0.7304 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2075 -1.7422 0.6878 H 1 0 0 0 0 0 0 0 0 0 0 0
0.2702 -3.4580 1.1768 H 1 0 0 0 0 0 0 0 0 0 0 0
3.2143 2.3466 -0.4655 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4673 2.4442 -2.0144 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8158 3.1748 2.1019 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2398 1.5007 1.5839 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0572 -0.0293 -2.0961 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2016 -1.9730 -2.2245 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9326 -1.8274 -2.0196 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4408 1.0013 3.2461 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2225 0.4571 3.2688 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1570 2.1479 3.6819 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7855 -2.6200 0.3242 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9899 -3.7657 -0.7429 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8231 -0.2436 0.8849 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9018 -0.0727 -0.5138 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9323 1.2876 0.0101 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7281 3.1792 -2.7340 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8333 1.6214 2.5198 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3948 2.3429 3.2648 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0220 2.9872 1.7212 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 22 1 0 0 0 0
2 24 1 0 0 0 0
3 18 1 0 0 0 0
3 29 1 0 0 0 0
4 19 1 0 0 0 0
4 31 1 0 0 0 0
5 20 1 0 0 0 0
5 59 1 0 0 0 0
6 24 2 0 0 0 0
7 29 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
9 12 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 13 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 18 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 16 1 0 0 0 0
14 17 2 0 0 0 0
14 22 1 0 0 0 0
15 19 2 0 0 0 0
15 20 1 0 0 0 0
15 21 1 0 0 0 0
16 20 2 0 0 0 0
16 24 1 0 0 0 0
17 19 1 0 0 0 0
17 27 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
21 23 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
23 26 2 0 0 0 0
23 48 1 0 0 0 0
25 26 1 0 0 0 0
25 28 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
26 30 1 0 0 0 0
27 51 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
28 29 1 0 0 0 0
28 54 1 0 0 0 0
28 55 1 0 0 0 0
30 56 1 0 0 0 0
30 57 1 0 0 0 0
30 58 1 0 0 0 0
31 60 1 0 0 0 0
31 61 1 0 0 0 0
31 62 1 0 0 0 0
M ISO 4 36 2 37 2 42 2 43 2
4. 国际命名与标识
4.1 IUPAC Name
(1,1,2,2-tetradeuterio-2-morpholin-4-ylethyl) (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
4.2 InChl
InChI=1S/C23H31NO7/c1-15(5-7-19(25)30-13-10-24-8-11-29-12-9-24)4-6-17-21(26)20-18(14-31-23(20)27)16(2)22(17)28-3/h4,26H,5-14H2,1-3H3/b15-4+/i10D2,13D2
4.3 InChlKey
RTGDFNSFWBGLEC-GWLAYVNQSA-N
4.4 Canonical SMILES
CC1=C2COC(=O)C2=C(C(=C1OC)CC=C(C)CCC(=O)OCCN3CCOCC3)O
4.5 lsomeric SMILES
[2H]C([2H])(C([2H])([2H])OC(=O)CC/C(=C/CC1=C(C(=C2COC(=O)C2=C1O)C)OC)/C)N3CCOCC3
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
