3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
76 79 0 1 0 0 0 0 0999 V2000
-6.1185 -1.7355 -0.8835 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.0809 -3.5537 -1.1716 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3599 -1.1784 -1.0636 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4828 -2.2222 1.9652 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2985 0.5300 1.8392 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3256 3.2490 1.1799 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3486 -3.0212 2.3950 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2696 0.0133 -1.2209 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4696 0.9729 -1.9212 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5171 0.9467 -0.0853 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8396 -1.7016 1.1970 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8001 -2.3811 -0.3965 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1622 -3.0362 -0.3826 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3151 -2.4980 -1.1904 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1549 -2.5998 0.7416 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1006 -1.4258 -0.3919 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5613 -1.2063 -1.2933 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3244 -0.1137 -0.2721 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2215 -3.6743 -1.5897 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4100 -1.7276 0.5994 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1693 0.9222 0.4703 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5509 2.3402 0.3921 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5579 -2.1934 1.5029 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1161 -0.0702 -0.8014 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1224 2.4185 0.8683 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1036 -0.4704 0.5131 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9928 -2.5099 1.6091 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0942 2.7081 0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8536 4.5785 1.0409 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3390 0.6760 0.7765 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1842 -0.3564 -0.3729 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2772 2.7919 0.5084 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5978 1.8959 0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3722 3.0416 -0.2390 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7380 3.1027 0.4234 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4492 0.8515 -1.0225 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6551 1.9706 -0.7800 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3778 3.3035 -1.7230 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7399 1.3628 -1.4065 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4641 -3.5960 0.4935 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9962 -2.0703 -2.1457 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4193 -3.6602 0.8223 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3413 -1.8291 0.5997 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4519 -0.2782 -0.7259 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3268 -1.0328 -2.0488 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3556 -1.3506 -1.8763 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0851 0.2648 -1.2729 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4094 -0.2856 0.2967 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6449 -4.4511 -2.1043 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0196 -3.3554 -2.2677 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6828 -4.1343 -0.7087 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8030 -1.7801 -0.4210 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1546 -0.6984 0.8540 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7540 -1.2912 1.8899 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6153 2.6689 -0.6557 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0963 1.7493 0.1421 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0251 -0.1135 1.8852 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9432 2.2251 1.9240 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7716 -2.9572 2.5859 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1240 -3.3515 0.9236 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8950 -1.9101 1.7596 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3012 2.8863 -0.9949 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9302 4.7411 1.6048 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7206 4.8553 -0.0103 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6102 5.2447 1.4666 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5613 0.6535 1.5362 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4166 2.6235 1.5760 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2519 4.0200 0.1069 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6440 3.2007 1.5136 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8651 2.9044 -1.2962 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8982 4.2434 -1.9365 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8956 2.4957 -2.2497 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3806 3.3898 -2.1586 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0755 0.6767 -0.6224 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6930 2.3835 -1.0137 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4639 1.3374 -2.2256 H 0 0 0 0 0 0 0 0 0 0 0 0
1 31 1 0 0 0 0
2 12 1 0 0 0 0
2 13 1 0 0 0 0
3 16 1 0 0 0 0
3 24 1 0 0 0 0
4 15 1 0 0 0 0
4 54 1 0 0 0 0
5 21 1 0 0 0 0
5 57 1 0 0 0 0
6 22 1 0 0 0 0
6 29 1 0 0 0 0
7 23 2 0 0 0 0
8 24 2 0 0 0 0
9 36 1 0 0 0 0
9 39 1 0 0 0 0
10 21 1 0 0 0 0
10 24 1 0 0 0 0
10 56 1 0 0 0 0
11 23 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 13 1 0 0 0 0
12 15 1 0 0 0 0
12 17 1 0 0 0 0
13 14 1 0 0 0 0
13 40 1 0 0 0 0
14 16 1 0 0 0 0
14 19 1 0 0 0 0
14 41 1 0 0 0 0
15 20 1 0 0 0 0
15 42 1 0 0 0 0
16 18 1 0 0 0 0
16 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 21 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 23 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 22 1 0 0 0 0
22 25 1 0 0 0 0
22 55 1 0 0 0 0
25 28 2 0 0 0 0
25 58 1 0 0 0 0
26 30 1 0 0 0 0
26 31 2 0 0 0 0
27 59 1 0 0 0 0
27 60 1 0 0 0 0
27 61 1 0 0 0 0
28 32 1 0 0 0 0
28 62 1 0 0 0 0
29 63 1 0 0 0 0
29 64 1 0 0 0 0
29 65 1 0 0 0 0
30 33 2 0 0 0 0
30 66 1 0 0 0 0
31 36 1 0 0 0 0
32 34 2 0 0 0 0
32 67 1 0 0 0 0
33 35 1 0 0 0 0
33 37 1 0 0 0 0
34 35 1 0 0 0 0
34 38 1 0 0 0 0
35 68 1 0 0 0 0
35 69 1 0 0 0 0
36 37 2 0 0 0 0
37 70 1 0 0 0 0
38 71 1 0 0 0 0
38 72 1 0 0 0 0
38 73 1 0 0 0 0
39 74 1 0 0 0 0
39 75 1 0 0 0 0
39 76 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-6,21-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione
4.2 InChl
InChI=1S/C28H37ClN2O8/c1-15-8-7-9-22(37-6)28(35)14-20(38-26(34)30-28)16(2)25-27(3,39-25)21(32)13-23(33)31(4)18-11-17(10-15)12-19(36-5)24(18)29/h7-9,11-12,16,20-22,25,32,35H,10,13-14H2,1-6H3,(H,30,34)/b9-7+,15-8+/t16-,20+,21+,22-,25+,27+,28+/m1/s1
4.3 InChlKey
QWPXBEHQFHACTK-RZKXNLMUSA-N
4.4 Canonical SMILES
CC1C2CC(C(C=CC=C(CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)CC(C4(C1O4)C)O)C)C)OC)(NC(=O)O2)O
4.5 lsomeric SMILES
C[C@@H]1[C@@H]2C[C@]([C@@H](/C=C/C=C(/CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)C[C@@H]([C@]4([C@H]1O4)C)O)C)\C)OC)(NC(=O)O2)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
