3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 74 0 1 0 0 0 0 0999 V2000
-0.4364 -2.1040 -1.2900 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3556 -0.2063 -0.1795 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4877 1.8794 -0.9574 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9240 -2.5315 -0.2667 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8145 -1.5717 -1.6050 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0432 2.2072 -2.4641 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1895 0.4652 1.7435 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0895 -3.4045 1.3647 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3054 1.0894 -0.5265 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1374 -0.4354 -0.8896 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0884 0.5949 -0.4785 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2752 0.2421 -1.0877 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6351 -1.8409 -0.5738 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6292 -1.2412 -0.8805 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7129 -2.8486 -0.9517 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3401 -1.1865 -0.5378 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0629 1.9700 -1.2707 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6388 1.1064 0.8118 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9615 2.6213 -0.3182 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7051 2.0992 0.9409 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5855 -0.9109 0.2681 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4722 2.4596 -0.1165 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8742 -2.0264 -0.8695 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9247 3.5872 -0.5259 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3985 2.5152 2.0589 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8416 -1.1790 -0.2760 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4810 -0.3883 1.5570 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4967 3.9332 -0.3525 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6394 4.0248 0.5928 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3791 3.4938 1.8727 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7453 -3.1844 -0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0837 -1.3319 -0.8859 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9932 -0.9244 0.4687 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6325 -0.1337 2.3019 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8886 -0.4017 1.7577 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8257 -3.6476 0.6483 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1642 -1.7951 -0.1352 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5725 4.6037 -0.7793 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0353 -2.9529 0.6319 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2963 -2.6456 1.3019 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3349 -0.3201 -1.9649 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0204 0.6181 0.6159 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2351 0.4406 -2.1674 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4563 -1.9382 0.5066 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7814 -1.4303 0.1901 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8905 -2.8667 -2.0340 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4068 -3.8607 -0.6667 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5686 -1.0796 -1.6072 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2528 2.2916 0.9443 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4572 2.0491 -0.3515 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1256 3.9949 -1.5096 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1989 2.1068 3.0426 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9360 -1.5881 -1.2784 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5146 -0.1830 2.0094 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5811 4.4856 -0.1577 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4078 4.7847 0.4768 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9505 3.8519 2.7252 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8117 -3.7405 -0.0875 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1901 -0.4304 -1.4831 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9712 -1.1337 0.0454 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5513 0.2704 3.3068 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7851 -0.2042 2.3380 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7199 -4.5511 1.2426 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0736 -1.2069 -0.1935 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5111 4.1016 -0.9860 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5262 5.6769 -0.9292 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7131 -2.6358 0.2891 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1581 -1.6361 1.7038 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0276 -3.1477 1.9436 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 14 1 0 0 0 0
2 10 1 0 0 0 0
2 16 1 0 0 0 0
3 11 1 0 0 0 0
3 22 1 0 0 0 0
4 15 1 0 0 0 0
4 16 1 0 0 0 0
5 14 1 0 0 0 0
5 23 1 0 0 0 0
6 17 2 0 0 0 0
7 18 2 0 0 0 0
8 39 1 0 0 0 0
8 40 1 0 0 0 0
9 12 1 0 0 0 0
9 17 1 0 0 0 0
9 18 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 41 1 0 0 0 0
11 12 1 0 0 0 0
11 42 1 0 0 0 0
12 14 1 0 0 0 0
12 43 1 0 0 0 0
13 15 1 0 0 0 0
13 44 1 0 0 0 0
14 45 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 21 1 0 0 0 0
16 48 1 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
19 20 1 0 0 0 0
19 24 2 0 0 0 0
20 25 2 0 0 0 0
21 26 2 0 0 0 0
21 27 1 0 0 0 0
22 28 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
23 31 2 0 0 0 0
23 32 1 0 0 0 0
24 29 1 0 0 0 0
24 51 1 0 0 0 0
25 30 1 0 0 0 0
25 52 1 0 0 0 0
26 33 1 0 0 0 0
26 53 1 0 0 0 0
27 34 2 0 0 0 0
27 54 1 0 0 0 0
28 38 2 0 0 0 0
28 55 1 0 0 0 0
29 30 2 0 0 0 0
29 56 1 0 0 0 0
30 57 1 0 0 0 0
31 36 1 0 0 0 0
31 58 1 0 0 0 0
32 37 2 0 0 0 0
32 59 1 0 0 0 0
33 35 2 0 0 0 0
33 60 1 0 0 0 0
34 35 1 0 0 0 0
34 61 1 0 0 0 0
35 62 1 0 0 0 0
36 39 2 0 0 0 0
36 63 1 0 0 0 0
37 39 1 0 0 0 0
37 64 1 0 0 0 0
38 65 1 0 0 0 0
38 66 1 0 0 0 0
40 67 1 0 0 0 0
40 68 1 0 0 0 0
40 69 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(4aR,6S,7R,8R,8aS)-6-(4-methoxyphenoxy)-2-phenyl-8-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]isoindole-1,3-dione
4.2 InChl
InChI=1S/C31H29NO8/c1-3-17-36-27-25(32-28(33)22-11-7-8-12-23(22)29(32)34)31(38-21-15-13-20(35-2)14-16-21)39-24-18-37-30(40-26(24)27)19-9-5-4-6-10-19/h3-16,24-27,30-31H,1,17-18H2,2H3/t24-,25-,26-,27-,30?,31-/m1/s1
4.3 InChlKey
KDSWOYVINHSEOI-YLVCXTSJSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)OC2C(C(C3C(O2)COC(O3)C4=CC=CC=C4)OCC=C)N5C(=O)C6=CC=CC=C6C5=O
4.5 lsomeric SMILES
COC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@H]3[C@H](O2)COC(O3)C4=CC=CC=C4)OCC=C)N5C(=O)C6=CC=CC=C6C5=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
