3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
74 77 0 1 0 0 0 0 0999 V2000
0.8367 -0.2732 2.1334 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7420 4.2655 -0.0696 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0438 0.0768 -2.2748 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3926 -3.0982 -1.2655 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2643 -2.4850 2.6450 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4031 -0.9823 -2.4518 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1055 0.0607 -1.2389 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2357 0.6047 0.1270 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5923 0.9645 0.8857 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7208 1.8568 0.0730 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7133 0.3341 0.0308 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7737 2.4874 1.1424 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4061 -0.6524 0.8243 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0245 3.1146 -0.5293 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7363 0.2279 -1.2775 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4214 3.2515 -0.1122 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3006 -0.9322 0.6419 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1203 2.8250 1.7978 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0320 1.6513 -0.6688 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5073 -1.3490 0.0562 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2837 3.9648 -0.8542 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5941 -1.3230 -0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2412 1.7005 -0.0873 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7849 -1.4925 0.4497 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5398 1.5237 -0.8261 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8900 -2.1023 -0.3744 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2399 -1.2975 2.9390 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2202 0.1798 -0.5080 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7932 -0.8316 0.4767 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5706 -2.1695 -1.1208 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5007 -0.9733 -1.2209 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9408 -2.7948 0.4890 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6612 -0.7539 4.2707 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6785 0.1898 -0.9655 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9921 -1.1937 -0.1375 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7695 -2.5316 -1.7350 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9803 -2.0437 -1.2434 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5935 0.5027 1.8823 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9876 2.0941 1.1141 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5153 1.0486 -0.1740 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0320 2.7771 1.9014 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3863 -1.4029 0.9453 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0939 3.1027 -1.6245 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6419 -0.1849 -2.0650 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4968 -0.7771 1.7111 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5967 -1.7717 0.5872 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1493 3.8814 2.0886 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9791 2.6418 1.1464 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2609 2.2306 2.7073 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9806 1.4815 -1.7409 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2132 -1.7795 -0.8979 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9550 4.4734 -1.7550 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3306 4.0626 -0.5933 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6528 4.3140 0.8977 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3128 1.8773 0.9830 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1237 -1.0301 1.3724 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3816 1.6265 -1.9072 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1977 2.3511 -0.5321 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2089 0.0140 0.5743 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8135 -0.1666 1.3355 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6342 -2.5581 -1.5110 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7808 -3.1435 -0.1236 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3493 -2.1404 1.2659 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5208 -3.6808 0.9799 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8175 -0.2499 4.7487 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4988 -0.0641 4.1402 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9850 -1.5780 4.9128 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7610 0.3914 -2.0393 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2481 0.9574 -0.4315 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1537 -0.7784 -0.7741 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9347 -0.8132 0.2448 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7604 -3.1939 -2.5957 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1456 -3.4729 -1.7539 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9138 -2.3256 -1.7217 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 27 1 0 0 0 0
2 14 1 0 0 0 0
2 54 1 0 0 0 0
3 15 2 0 0 0 0
4 26 1 0 0 0 0
4 73 1 0 0 0 0
5 27 2 0 0 0 0
6 31 2 0 0 0 0
7 11 1 0 0 0 0
7 15 1 0 0 0 0
7 44 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 15 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 38 1 0 0 0 0
10 14 1 0 0 0 0
10 19 1 0 0 0 0
10 39 1 0 0 0 0
11 17 1 0 0 0 0
11 40 1 0 0 0 0
12 16 1 0 0 0 0
12 18 1 0 0 0 0
12 41 1 0 0 0 0
13 20 1 0 0 0 0
13 42 1 0 0 0 0
14 16 1 0 0 0 0
14 43 1 0 0 0 0
16 21 2 0 0 0 0
17 22 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 23 2 0 0 0 0
19 50 1 0 0 0 0
20 24 2 0 0 0 0
20 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
22 29 2 0 0 0 0
22 30 1 0 0 0 0
23 25 1 0 0 0 0
23 55 1 0 0 0 0
24 26 1 0 0 0 0
24 56 1 0 0 0 0
25 28 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
26 31 1 0 0 0 0
26 32 1 0 0 0 0
27 33 1 0 0 0 0
28 31 1 0 0 0 0
28 34 1 0 0 0 0
28 59 1 0 0 0 0
29 35 1 0 0 0 0
29 60 1 0 0 0 0
30 36 2 0 0 0 0
30 61 1 0 0 0 0
32 62 1 0 0 0 0
32 63 1 0 0 0 0
32 64 1 0 0 0 0
33 65 1 0 0 0 0
33 66 1 0 0 0 0
33 67 1 0 0 0 0
34 68 1 0 0 0 0
34 69 1 0 0 0 0
34 70 1 0 0 0 0
35 37 2 0 0 0 0
35 71 1 0 0 0 0
36 37 1 0 0 0 0
36 72 1 0 0 0 0
37 74 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,2R,3E,5R,7S,9E,11R,12S,14S,15R,16S)-16-benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl] acetate
4.2 InChl
InChI=1S/C30H37NO6/c1-17-10-9-13-22-26(33)19(3)18(2)25-23(16-21-11-7-6-8-12-21)31-28(35)30(22,25)24(37-20(4)32)14-15-29(5,36)27(17)34/h6-9,11-15,17-18,22-26,33,36H,3,10,16H2,1-2,4-5H3,(H,31,35)/b13-9+,15-14+/t17-,18+,22-,23-,24+,25-,26+,29+,30+/m0/s1
4.3 InChlKey
SDZRWUKZFQQKKV-JHADDHBZSA-N
4.4 Canonical SMILES
CC1CC=CC2C(C(=C)C(C3C2(C(C=CC(C1=O)(C)O)OC(=O)C)C(=O)NC3CC4=CC=CC=C4)C)O
4.5 lsomeric SMILES
C[C@H]1C/C=C/[C@H]2[C@@H](C(=C)[C@H]([C@@H]3[C@@]2([C@@H](/C=C/[C@@](C1=O)(C)O)OC(=O)C)C(=O)N[C@H]3CC4=CC=CC=C4)C)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
