3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
72 76 0 0 0 0 0 0 0999 V2000
7.0726 -0.0371 1.7286 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2296 -0.5090 -0.5240 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1487 1.5442 -0.1638 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7830 -1.1480 -0.2516 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8429 0.6180 0.0217 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9113 -2.0530 -0.1113 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0225 -1.5604 -0.4957 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4799 3.2275 -0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0045 -0.5291 -0.3692 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1271 1.7923 -0.2335 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2704 3.7948 -0.0649 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4548 -2.7747 -0.4588 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7621 2.7704 -0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4733 -1.2439 -0.6425 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0944 1.0343 0.0986 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5226 2.2473 0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0271 -2.4253 -0.3028 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2190 0.7951 -0.3666 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0869 1.8955 0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8413 3.8062 -0.2319 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0721 0.0015 0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0826 2.9881 0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5525 0.7201 0.1374 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1235 -0.7904 0.6649 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0270 -3.5167 -0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0399 5.2509 0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0256 -4.1374 -0.5475 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2885 -1.3226 0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1848 -2.3116 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2880 -3.2773 -0.1299 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0977 3.6106 0.1433 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5165 -3.7495 0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4113 3.8150 -1.6448 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3008 -4.2980 -0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9978 0.2585 1.5143 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5907 -0.4468 0.5174 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8443 -4.3861 0.1304 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4513 0.3466 1.7453 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6124 -0.4799 -1.4186 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0184 -2.1177 -1.0201 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2265 1.1779 -0.4650 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5135 3.2575 0.4377 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8361 4.8346 0.1462 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4602 4.0018 0.1254 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8015 -0.0398 -0.6129 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1431 1.6004 -0.1403 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6192 0.0958 1.0642 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0446 -1.5944 1.4071 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3889 -4.5397 -0.2228 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6967 5.5640 -0.7811 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8586 5.8721 -0.0164 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5359 5.4738 0.9880 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7843 -4.7143 0.3509 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1150 -4.1243 -0.6407 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6263 -4.6655 -1.4191 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2964 -1.7212 0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1898 3.5972 0.1961 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8179 4.1727 -0.7531 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7377 4.1538 1.0228 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7891 4.4205 -2.3130 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4164 4.2492 -1.6395 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4845 2.8110 -2.0724 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0942 -5.3580 -0.0367 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4958 -0.6610 1.8293 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8007 1.0267 2.2702 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0751 0.0625 1.5124 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3549 -4.0706 1.0456 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7606 -5.4776 0.1552 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4686 -4.1195 -0.7279 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7075 0.6500 2.7639 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0835 -0.5001 1.4615 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6164 1.1950 1.0742 H 0 0 0 0 0 0 0 0 0 0 0 0
1 36 1 0 0 0 0
1 38 1 0 0 0 0
2 36 2 0 0 0 0
3 10 2 0 0 0 0
3 13 1 0 0 0 0
4 9 1 0 0 0 0
4 17 2 0 0 0 0
5 19 2 0 0 0 0
5 21 1 0 0 0 0
6 29 2 0 0 0 0
6 30 1 0 0 0 0
7 9 1 0 0 0 0
7 12 2 0 0 0 0
7 14 1 0 0 0 0
8 10 1 0 0 0 0
8 11 2 0 0 0 0
8 20 1 0 0 0 0
9 18 2 0 0 0 0
10 18 1 0 0 0 0
11 13 1 0 0 0 0
11 26 1 0 0 0 0
12 17 1 0 0 0 0
12 27 1 0 0 0 0
13 22 2 0 0 0 0
14 24 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 16 2 0 0 0 0
15 21 1 0 0 0 0
15 23 1 0 0 0 0
16 19 1 0 0 0 0
16 31 1 0 0 0 0
17 25 1 0 0 0 0
18 41 1 0 0 0 0
19 22 1 0 0 0 0
20 33 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
21 28 2 0 0 0 0
22 44 1 0 0 0 0
23 35 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
24 36 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
25 30 2 0 0 0 0
25 49 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
26 52 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 56 1 0 0 0 0
29 32 1 0 0 0 0
30 34 1 0 0 0 0
31 57 1 0 0 0 0
31 58 1 0 0 0 0
31 59 1 0 0 0 0
32 34 2 0 0 0 0
32 37 1 0 0 0 0
33 60 1 0 0 0 0
33 61 1 0 0 0 0
33 62 1 0 0 0 0
34 63 1 0 0 0 0
35 64 1 0 0 0 0
35 65 1 0 0 0 0
35 66 1 0 0 0 0
37 67 1 0 0 0 0
37 68 1 0 0 0 0
37 69 1 0 0 0 0
38 70 1 0 0 0 0
38 71 1 0 0 0 0
38 72 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 3-(12,18-diethyl-3,8,13,17-tetramethylporphyrin-2-yl)propanoate
4.2 InChl
InChI=1S/C32H34N4O2/c1-8-22-18(4)27-15-28-19(5)23(9-2)30(36-28)16-31-24(10-11-32(37)38-7)20(6)26(34-31)13-21-12-17(3)25(33-21)14-29(22)35-27/h12-16H,8-11H2,1-7H3
4.3 InChlKey
QCDQTUODBYRMTF-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC1=C(C2=CC3=NC(=CC4=NC(=CC5=NC(=CC1=N2)C(=C5C)CCC(=O)OC)C=C4C)C(=C3C)CC)C
4.5 lsomeric SMILES
-
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
