3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 66 0 1 0 0 0 0 0999 V2000
4.3304 0.0835 -0.8823 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6240 0.7441 0.2538 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8460 2.3804 -0.3415 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5302 0.1612 1.3799 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0450 -1.4309 0.8687 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7826 -2.1466 0.8317 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7136 -1.3922 -2.5496 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7251 2.9529 -1.1133 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9037 1.2771 1.4037 N 0 0 2 0 0 0 0 0 0 0 0 0
6.6041 0.7132 0.9467 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4706 1.0852 -0.5316 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6471 -0.7712 1.3011 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9179 1.2287 -0.9794 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5672 1.8740 0.2352 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6846 0.1772 1.9887 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6377 -0.8191 2.4465 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6496 0.1460 -1.3984 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8963 1.5813 0.3589 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4257 0.1517 0.4742 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5622 1.6076 -0.3907 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3471 -0.7973 0.9969 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0342 -0.6211 0.2340 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4618 -0.7268 -1.5575 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9565 3.0074 -0.4165 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1488 -0.6628 -0.8767 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7950 -1.4173 0.3301 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1210 -1.3788 -1.3546 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2327 -1.3911 -0.7727 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7094 -0.9963 1.0982 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5995 -1.8252 -0.9894 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4284 -0.9831 0.5468 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3184 -1.8120 -1.5408 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8002 1.1898 1.5219 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0014 2.0800 -0.5724 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0319 -1.3822 0.4771 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6661 -1.1596 1.5906 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0143 1.8490 -1.8757 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3680 0.2497 -1.1835 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6571 1.7642 0.2380 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3540 2.9500 0.2346 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3043 0.5289 2.8189 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3381 -0.3043 1.2496 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1651 -0.4895 3.3795 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0495 -1.8208 2.5991 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6157 0.5383 -2.4224 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0864 -0.8578 -1.4379 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7806 2.0133 1.3605 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8220 -0.1969 -0.4867 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6867 1.2732 -1.4297 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1896 -0.6452 2.0713 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1643 -0.9556 -0.8036 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7494 3.3615 0.5989 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6147 3.7208 -0.9215 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9456 2.0134 -1.2365 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2057 0.4507 2.2497 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0724 -0.0100 -0.0150 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9282 -2.3026 -0.1170 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3553 3.8522 -1.1134 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2502 -1.9977 -2.2396 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8561 -0.6813 2.1278 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4293 -2.1729 -1.5980 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3888 -0.6668 1.1882 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1841 -2.1360 -2.5700 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 23 1 0 0 0 0
2 20 1 0 0 0 0
2 22 1 0 0 0 0
3 18 1 0 0 0 0
3 54 1 0 0 0 0
4 19 1 0 0 0 0
4 55 1 0 0 0 0
5 22 1 0 0 0 0
5 26 1 0 0 0 0
6 21 1 0 0 0 0
6 57 1 0 0 0 0
7 23 2 0 0 0 0
8 24 1 0 0 0 0
8 58 1 0 0 0 0
9 10 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 33 1 0 0 0 0
11 13 1 0 0 0 0
11 17 1 0 0 0 0
11 34 1 0 0 0 0
12 16 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 14 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 16 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
18 47 1 0 0 0 0
19 21 1 0 0 0 0
19 48 1 0 0 0 0
20 24 1 0 0 0 0
20 49 1 0 0 0 0
21 22 1 0 0 0 0
21 50 1 0 0 0 0
22 51 1 0 0 0 0
23 25 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
25 27 2 0 0 0 0
25 56 1 0 0 0 0
26 29 2 0 0 0 0
26 30 1 0 0 0 0
27 28 1 0 0 0 0
27 59 1 0 0 0 0
28 31 2 0 0 0 0
28 32 1 0 0 0 0
29 31 1 0 0 0 0
29 60 1 0 0 0 0
30 32 2 0 0 0 0
30 61 1 0 0 0 0
31 62 1 0 0 0 0
32 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (E)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate
4.2 InChl
InChI=1S/C23H31NO8/c25-12-18-20(27)21(28)22(29)23(32-18)31-16-6-3-14(4-7-16)5-8-19(26)30-13-15-9-11-24-10-1-2-17(15)24/h3-8,15,17-18,20-23,25,27-29H,1-2,9-13H2/b8-5+/t15-,17+,18+,20+,21-,22+,23+/m0/s1
4.3 InChlKey
VRWXOVDCMDXQDO-VDEBYVOPSA-N
4.4 Canonical SMILES
C1CC2C(CCN2C1)COC(=O)C=CC3=CC=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O
4.5 lsomeric SMILES
C1C[C@@H]2[C@@H](CCN2C1)COC(=O)/C=C/C3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)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
