3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 61 0 1 0 0 0 0 0999 V2000
-2.7054 0.1946 0.0095 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0058 -3.7385 -1.0597 O 0 5 0 0 0 0 0 0 0 0 0 0
1.5996 -0.1023 0.6855 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6193 1.7931 0.5968 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9661 2.0386 -1.3443 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5043 0.2005 -1.9434 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2837 1.8285 1.7242 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6776 -1.6878 -0.0308 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6854 -2.7870 -0.3529 N 0 3 1 0 0 0 0 0 0 0 0 0
-0.9332 -1.4468 -0.3676 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9035 -0.4339 -0.9851 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0245 -2.5174 -0.9927 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7848 -1.3007 -1.8706 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7734 -3.1668 1.1171 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4930 -1.2054 1.0444 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9626 -2.1564 1.8592 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3676 -0.0521 1.4119 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1760 1.4373 -0.3005 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7559 0.7492 0.0973 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4789 0.9084 0.9376 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5069 1.0713 -1.4138 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4883 -0.5875 0.4055 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9899 1.9659 0.8361 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0137 2.5143 -1.6172 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7771 0.8739 -2.2625 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9066 -0.8556 1.8457 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3366 2.0943 2.1802 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2731 2.2575 0.5539 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9661 2.1108 -0.7636 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0729 -1.6087 -1.0298 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3403 0.3081 -1.5633 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7479 -2.2919 -0.2031 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3353 -3.4079 -1.5464 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2473 -1.5901 -2.7809 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7278 -0.8218 -2.1493 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3594 -4.1744 1.2224 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8192 -3.1572 1.4330 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7789 -2.2036 2.9229 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5872 -0.0659 2.4864 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1527 0.8837 1.1767 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4143 -0.6254 -0.1793 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0686 2.6877 -1.0913 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8040 2.7078 -2.6761 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7446 3.2555 -1.2791 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0668 -0.1809 -2.3110 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6209 1.4624 -1.8907 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5946 1.1709 -3.3026 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0317 -0.9279 2.5004 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4322 -1.8139 1.9228 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5658 -0.0709 2.2275 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5353 1.5815 0.3501 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3753 0.4191 -2.8821 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4478 2.7294 2.1096 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0127 2.5433 2.9150 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0335 1.1126 2.5576 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1962 -2.5016 0.0884 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8947 2.6465 1.3584 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1094 3.0940 -1.2218 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9546 1.6678 -0.6012 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4460 1.4630 -1.4730 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 18 1 0 0 0 0
2 9 1 0 0 0 0
3 17 1 0 0 0 0
3 20 1 0 0 0 0
4 19 1 0 0 0 0
4 51 1 0 0 0 0
5 18 2 0 0 0 0
6 21 1 0 0 0 0
6 52 1 0 0 0 0
7 20 2 0 0 0 0
8 22 1 0 0 0 0
8 56 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
10 11 1 0 0 0 0
10 15 1 0 0 0 0
10 30 1 0 0 0 0
11 13 1 0 0 0 0
11 31 1 0 0 0 0
12 13 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 16 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 23 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
19 22 1 0 0 0 0
21 24 1 0 0 0 0
21 25 1 0 0 0 0
22 26 1 0 0 0 0
22 41 1 0 0 0 0
23 27 1 0 0 0 0
23 28 2 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
28 29 1 0 0 0 0
28 57 1 0 0 0 0
29 58 1 0 0 0 0
29 59 1 0 0 0 0
29 60 1 0 0 0 0
M CHG 2 2 -1 9 1
4. 国际命名与标识
4.1 IUPAC Name
[(7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2,3-dihydroxy-2-(1-hydroxyethyl)-3-methylbutanoate
4.2 InChl
InChI=1S/C20H31NO8/c1-6-12(2)17(23)29-15-8-10-21(27)9-7-14(16(15)21)11-28-18(24)20(26,13(3)22)19(4,5)25/h6-7,13,15-16,22,25-26H,8-11H2,1-5H3/b12-6-/t13?,15-,16-,20?,21?/m1/s1
4.3 InChlKey
KDJGEXAPDZNXSD-VSXSYYALSA-N
4.4 Canonical SMILES
CC=C(C)C(=O)OC1CC[N+]2(C1C(=CC2)COC(=O)C(C(C)O)(C(C)(C)O)O)[O-]
4.5 lsomeric SMILES
C/C=C(/C)\C(=O)O[C@@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)C(C(C)O)(C(C)(C)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
