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
4.8141 1.4494 -1.6402 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1912 3.6511 -1.3481 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7013 -1.8963 2.6045 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1215 -2.1759 0.3536 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6191 1.3574 0.3973 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2847 -1.4581 -0.3484 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4546 0.8986 0.3002 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0851 -1.8734 -0.1582 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1865 3.6158 0.4116 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2458 2.6911 -0.2304 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4266 2.8168 -1.7431 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0166 2.6764 0.4477 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6353 1.3367 0.0745 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0386 4.9251 -0.3591 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6000 3.9573 1.8581 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6254 2.0240 -2.2536 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5032 0.1341 -0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2927 3.0909 0.5269 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0366 -1.1062 -0.2136 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4579 2.1762 0.5523 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9436 2.5015 -1.6852 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8409 -2.3125 -0.3270 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0488 -3.3768 -0.5206 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7877 2.7363 0.8675 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3299 -2.2972 -0.2328 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2893 -2.7493 -0.5163 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5560 1.6479 0.7765 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7643 0.4968 0.4267 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8385 -2.1170 1.1979 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3478 -4.8166 -0.6879 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1457 4.1290 1.2015 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4824 -3.6085 -0.7118 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2556 -0.7371 0.2536 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7253 -3.1446 -0.5321 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3865 -1.8795 -0.1088 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1239 1.7539 -1.1500 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0070 -3.1761 -0.4420 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3489 -2.0788 1.2970 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9277 -3.9207 -0.6980 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4403 -3.5257 -0.4818 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1076 -1.8160 2.8580 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2037 2.7899 0.2921 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5280 2.4811 -2.2759 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5911 3.8637 -2.0202 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4772 4.7510 -1.3479 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7195 5.5945 0.1794 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9032 5.4702 -0.4892 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1787 4.5369 2.3675 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5194 4.5540 1.8693 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7834 3.0575 2.4572 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6967 2.1719 -3.3392 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5089 0.9494 -2.1163 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5654 0.3272 0.0889 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5080 4.1524 0.5836 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7367 -1.5092 -0.8801 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7474 -3.2266 -0.6393 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6231 1.6229 0.9401 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4592 -1.1858 1.6317 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4869 -2.9524 1.8157 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8226 -5.4089 0.0682 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4148 -5.0314 -0.5827 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0367 -5.1611 -1.6790 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5958 4.4687 2.0846 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2148 4.2230 1.4185 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9154 4.7985 0.3670 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3256 -4.6419 -1.0031 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3178 -0.9244 0.3745 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7122 0.8324 -1.1587 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0666 2.1234 -0.1217 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6100 2.4881 -1.7993 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9425 -4.9605 -0.9893 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8969 -3.3986 0.5046 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9732 -2.8925 -1.1978 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5866 -4.5677 -0.7850 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2517 -1.6696 3.9318 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5996 -2.7472 2.5613 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5400 -0.9632 2.3260 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-[(2S)-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-/m1/s1
4.3 InChlKey
NHPZBHBELREBLF-XMMPIXPASA-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
