3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
77 81 0 1 0 0 0 0 0999 V2000
-5.2497 -2.0221 1.3986 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5568 -2.9672 2.6482 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4155 1.4956 1.0519 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0501 3.3372 -0.1839 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8078 -1.4692 -0.9428 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0126 1.3389 -0.6528 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3456 -0.7158 0.1779 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6341 2.0270 0.1877 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2265 -3.7939 -1.0258 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0590 -2.9406 -0.9311 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8003 -2.9792 0.4053 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2832 -2.7405 -0.7023 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4724 -1.5550 -1.1210 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4265 -4.2761 -2.4775 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2263 -5.0160 -0.0957 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2186 -2.4283 0.3000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3881 -0.4444 -1.4892 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5166 -3.0258 -0.2507 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1230 0.8469 -1.2496 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5357 -1.9995 0.0705 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9897 -2.5106 1.5990 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9890 1.9700 -1.5715 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4120 3.1192 -1.1920 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9220 -2.4386 0.3298 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3168 1.7975 -2.2297 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1384 2.6318 -0.6222 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5184 -1.2733 0.5937 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5729 -0.1902 0.5102 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3919 1.2658 -1.2815 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8520 4.5287 -1.2918 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4786 -3.8052 0.2895 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8210 3.6183 -0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8716 1.0962 0.7338 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0671 3.2741 0.2793 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8498 2.1629 0.6342 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1149 -2.0628 2.5380 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1987 3.5328 1.0567 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6596 2.1806 -0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0532 4.1769 0.8160 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4767 4.0285 1.6035 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6473 2.2256 2.2609 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7445 -3.1768 -1.7540 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9018 -4.0105 0.7590 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2485 -2.4356 1.1832 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4262 -3.4439 -3.1914 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3794 -4.8059 -2.5925 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3741 -4.9641 -2.7727 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1030 -5.6507 -0.2711 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6558 -5.6426 -0.2698 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2483 -4.7301 0.9618 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7793 -2.9756 -0.4656 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1923 -1.3710 0.0472 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3027 -0.7519 -1.9852 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8096 -4.0608 -0.1116 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2259 1.1296 -3.0951 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6592 2.7531 -2.6443 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5630 -1.1490 0.8375 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3405 1.1620 -1.8225 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1484 0.2640 -0.9254 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9432 4.9729 -0.2955 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8243 4.6263 -1.7819 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1330 5.1161 -1.8713 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9984 -4.4409 1.0397 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5542 -3.8021 0.4949 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3297 -4.2549 -0.6970 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4899 4.6455 0.0441 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8835 1.3842 1.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0847 -1.6533 2.2429 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7055 -1.4480 3.3453 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2559 -3.0956 2.8706 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8793 5.2276 0.9944 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7375 3.4942 2.5223 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2857 3.8932 0.8791 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4189 5.0953 1.8433 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4245 1.5657 3.1035 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9847 3.0950 2.3101 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6956 2.5329 2.3231 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 36 1 0 0 0 0
2 21 2 0 0 0 0
3 38 1 0 0 0 0
3 41 1 0 0 0 0
4 38 2 0 0 0 0
5 12 1 0 0 0 0
5 13 2 0 0 0 0
6 19 1 0 0 0 0
6 26 2 0 0 0 0
7 20 2 0 0 0 0
7 28 1 0 0 0 0
8 34 1 0 0 0 0
8 35 2 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
9 15 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 42 1 0 0 0 0
11 16 1 0 0 0 0
11 43 1 0 0 0 0
11 44 1 0 0 0 0
12 18 2 0 0 0 0
13 17 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
14 47 1 0 0 0 0
15 48 1 0 0 0 0
15 49 1 0 0 0 0
15 50 1 0 0 0 0
16 21 1 0 0 0 0
16 51 1 0 0 0 0
16 52 1 0 0 0 0
17 19 2 0 0 0 0
17 53 1 0 0 0 0
18 20 1 0 0 0 0
18 54 1 0 0 0 0
19 22 1 0 0 0 0
20 24 1 0 0 0 0
22 23 2 0 0 0 0
22 25 1 0 0 0 0
23 26 1 0 0 0 0
23 30 1 0 0 0 0
24 27 2 0 0 0 0
24 31 1 0 0 0 0
25 29 1 0 0 0 0
25 55 1 0 0 0 0
25 56 1 0 0 0 0
26 32 1 0 0 0 0
27 28 1 0 0 0 0
27 57 1 0 0 0 0
28 33 2 0 0 0 0
29 38 1 0 0 0 0
29 58 1 0 0 0 0
29 59 1 0 0 0 0
30 60 1 0 0 0 0
30 61 1 0 0 0 0
30 62 1 0 0 0 0
31 63 1 0 0 0 0
31 64 1 0 0 0 0
31 65 1 0 0 0 0
32 34 2 0 0 0 0
32 66 1 0 0 0 0
33 35 1 0 0 0 0
33 67 1 0 0 0 0
34 39 1 0 0 0 0
35 37 1 0 0 0 0
36 68 1 0 0 0 0
36 69 1 0 0 0 0
36 70 1 0 0 0 0
37 39 2 0 0 0 0
37 40 1 0 0 0 0
39 71 1 0 0 0 0
40 72 1 0 0 0 0
40 73 1 0 0 0 0
40 74 1 0 0 0 0
41 75 1 0 0 0 0
41 76 1 0 0 0 0
41 77 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 3-[(2R)-18-(3-methoxy-3-oxopropyl)-3,3,7,12,17-pentamethyl-2H-porphyrin-2-yl]propanoate
4.2 InChl
InChI=1S/C33H36N4O4/c1-18-12-22-15-27-20(3)23(8-10-31(38)40-6)28(36-27)16-29-24(9-11-32(39)41-7)33(4,5)30(37-29)17-26-19(2)13-21(35-26)14-25(18)34-22/h12-17,24H,8-11H2,1-7H3/t24-/m0/s1
4.3 InChlKey
NHPZBHBELREBLF-DEOSSOPVSA-N
4.4 Canonical SMILES
CC1=CC2=CC3=NC(=CC4=NC(=CC5=NC(=CC1=N2)C=C5C)C([C@H]4CCC(=O)OC)(C)C)C(=C3C)CCC(=O)OC
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
