3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
74 79 0 1 0 0 0 0 0999 V2000
0.1924 -0.9812 -0.3819 O 0 5 0 0 0 0 0 0 0 0 0 0
-2.1969 2.5099 0.7356 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8289 0.7337 -0.6045 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2417 0.9184 -3.2009 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8317 -1.4787 0.1367 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7126 4.9164 0.0516 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7213 5.1514 2.1305 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5076 1.0058 0.2663 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9360 -1.5710 0.2518 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4124 -3.5807 1.6646 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2145 -3.4585 1.1468 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8321 -0.2846 -1.3755 N 0 3 1 0 0 0 0 0 0 0 0 0
4.1115 -0.0033 0.5363 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1533 0.6808 -2.0654 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0072 0.5528 -0.8098 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6794 1.7882 -1.0969 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5017 2.5357 -0.4263 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5099 1.5677 0.2168 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4168 -1.3020 -2.3686 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1069 -0.3364 -0.3265 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7093 1.3784 -0.0081 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3881 -2.3025 -1.7078 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2696 -0.0385 -2.8280 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3107 -1.6316 -0.7518 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0169 3.5090 0.5893 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4755 -2.1197 -0.0976 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2640 3.4532 1.0658 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9576 -1.0792 0.7033 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8294 4.6163 1.0377 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4351 -0.1964 0.2925 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1713 -3.3455 -0.1062 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9267 -0.2626 -0.0354 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1052 -1.2066 1.4943 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6278 -1.3489 0.7805 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3783 -2.4532 1.0270 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8613 -2.6701 0.7169 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3193 -3.4860 0.6818 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7776 -2.4316 1.4685 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5719 -3.7367 0.8553 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6163 5.9880 0.3416 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4650 1.1898 -2.8194 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4010 1.0929 -1.6831 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1875 2.5375 -1.7241 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0131 3.0762 -1.2342 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0678 1.0558 1.0811 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3567 2.1464 0.6076 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9141 -0.7122 -3.1472 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5794 -1.8536 -2.8043 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2283 0.7030 0.7097 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9541 -2.8255 -2.4866 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8118 -3.0591 -1.1611 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7442 -0.8261 -2.2384 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8910 -0.5050 -3.7430 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2271 0.8935 0.9878 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6954 4.1708 1.7510 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3082 0.1485 1.3288 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8182 1.5479 -3.8094 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8266 -4.1764 -0.7152 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0757 -0.4315 -1.1085 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4634 -0.3864 2.1075 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7689 -1.0287 1.8195 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2381 -2.1008 2.0580 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9824 -3.1189 -0.2766 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8589 -4.4294 0.6782 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6719 -2.5624 2.0724 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9218 -4.5246 1.5289 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6238 -4.0940 -0.1786 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3845 1.1759 1.2158 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8448 -1.8404 -0.6781 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2663 6.1286 -0.5261 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2356 5.7362 1.2077 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0611 6.9140 0.5190 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2975 -3.1979 2.5511 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7185 -4.2854 1.0218 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
2 21 1 0 0 0 0
2 27 1 0 0 0 0
3 21 1 0 0 0 0
3 30 1 0 0 0 0
4 23 1 0 0 0 0
4 57 1 0 0 0 0
5 30 1 0 0 0 0
5 35 1 0 0 0 0
6 29 1 0 0 0 0
6 40 1 0 0 0 0
7 29 2 0 0 0 0
8 32 1 0 0 0 0
8 68 1 0 0 0 0
9 34 1 0 0 0 0
9 69 1 0 0 0 0
10 36 1 0 0 0 0
10 73 1 0 0 0 0
11 39 1 0 0 0 0
11 74 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 19 1 0 0 0 0
13 20 1 0 0 0 0
13 28 1 0 0 0 0
13 54 1 0 0 0 0
14 16 1 0 0 0 0
14 23 1 0 0 0 0
14 41 1 0 0 0 0
15 18 1 0 0 0 0
15 20 1 0 0 0 0
15 42 1 0 0 0 0
16 17 1 0 0 0 0
16 21 1 0 0 0 0
16 43 1 0 0 0 0
17 18 1 0 0 0 0
17 25 1 0 0 0 0
17 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 22 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 24 2 0 0 0 0
21 49 1 0 0 0 0
22 24 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
24 26 1 0 0 0 0
25 27 2 0 0 0 0
25 29 1 0 0 0 0
26 28 1 0 0 0 0
26 31 2 0 0 0 0
27 55 1 0 0 0 0
28 33 2 0 0 0 0
30 32 1 0 0 0 0
30 56 1 0 0 0 0
31 37 1 0 0 0 0
31 58 1 0 0 0 0
32 34 1 0 0 0 0
32 59 1 0 0 0 0
33 38 1 0 0 0 0
33 60 1 0 0 0 0
34 36 1 0 0 0 0
34 61 1 0 0 0 0
35 36 1 0 0 0 0
35 39 1 0 0 0 0
35 62 1 0 0 0 0
36 63 1 0 0 0 0
37 38 2 0 0 0 0
37 64 1 0 0 0 0
38 65 1 0 0 0 0
39 66 1 0 0 0 0
39 67 1 0 0 0 0
40 70 1 0 0 0 0
40 71 1 0 0 0 0
40 72 1 0 0 0 0
M CHG 2 1 -1 12 1
4. 国际命名与标识
4.1 IUPAC Name
methyl (1S,14R,15S,16S,20S)-14-(hydroxymethyl)-13-oxido-16-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxa-3-aza-13-azoniapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxylate
4.2 InChl
InChI=1S/C27H34N2O11/c1-37-25(35)15-11-38-26(40-27-24(34)23(33)22(32)19(10-31)39-27)20-14(15)8-17-21-13(6-7-29(17,36)18(20)9-30)12-4-2-3-5-16(12)28-21/h2-5,11,14,17-20,22-24,26-28,30-34H,6-10H2,1H3/t14-,17+,18+,19-,20+,22-,23+,24-,26+,27+,29?/m1/s1
4.3 InChlKey
NVUHVENKCFNJQW-GDPYHQKMSA-N
4.4 Canonical SMILES
COC(=O)C1=COC(C2C1CC3C4=C(CC[N+]3(C2CO)[O-])C5=CC=CC=C5N4)OC6C(C(C(C(O6)CO)O)O)O
4.5 lsomeric SMILES
COC(=O)C1=CO[C@H]([C@H]2[C@@H]1C[C@H]3C4=C(CC[N+]3([C@H]2CO)[O-])C5=CC=CC=C5N4)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)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
